 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  21:55:46
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = H2 constrained BlueMoon
   ENCUT = 520
   EDIFF = 1e-6
   PREC = Accurate
   ALGO = Normal
   NELM = 100
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISPIN = 1
   NBANDS = 16
   ISMEAR = 0
   SIGMA = .01
   IBRION = 0
   NSW = 200
   POTIM = .5
   ISIF = 2
   MDALGO = 2
   SMASS = 0
   TEBEG = 300
   TEEND = 300
   RANDOM_SEED = 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  0.465-   2 0.70
   2  0.500  0.500  0.535-   1 0.70
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.465000000
     0.500000000  0.500000000  0.535000000

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

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

 
 
 KPOINTS: H2 Gamma                                

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




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

 SYSTEM =  H2 constrained BlueMoon                 
 POSCAR =  H2 constrained radial coordinate        

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.46500000
   0.50000000  0.50000000  0.53500000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.65000000
   5.00000000  5.00000000  5.35000000
 


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


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

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

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


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


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

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

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


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


 Maximum index for augmentation-charges          2404 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.1128: real time      0.1198
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.2950: real time      0.2953
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4740: real time      0.4812

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2401856E+01  (-0.5283998E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -18.44941267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.40185619 eV

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


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




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


     EDDAV:  cpu time      0.0518: real time      0.0520
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0519: real time      0.0521

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9271993E+01  (-0.9236929E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.72140557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.87013671 eV

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


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




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


     EDDAV:  cpu time      0.0665: real time      0.0666
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0666: real time      0.0666

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.6585080E+00  (-0.6584791E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -28.37991361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52864475 eV

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


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




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


     EDDAV:  cpu time      0.0426: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0427: real time      0.0427

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5518852E-03  (-0.5518850E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471383
  -Hartree energ DENC   =       -20.91281853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.38344270
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -28.38046550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.52919663 eV

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


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




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


     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1770: real time      0.1773
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.3545: real time      0.3548

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2803069E-05  (-0.2803068E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0506436 magnetization 

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

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

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


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




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


    POTLOK:  cpu time      0.0794: real time      0.0795
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0586: real time      0.0586
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.1251: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time      0.4437: real time      0.4439

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1322: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time      0.4222: real time      0.4225

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0667: real time      0.0667
    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      0.1158: real time      0.1158
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4157: real time      0.4158

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0565: real time      0.0566
    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      0.1217: real time      0.1217
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4089

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.3914: real time      0.3915

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    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
    CHARGE:  cpu time      0.1044: real time      0.1044
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4066: real time      0.4066

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1078
    MIXING:  cpu time      0.1263: real time      0.1264
    --------------------------------------------
      LOOP:  cpu time      0.3983: real time      0.3985

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1270: real time      0.1270
    --------------------------------------------
      LOOP:  cpu time      0.4214: real time      0.4215

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0649: real time      0.0650
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1081: real time      0.1081
    MIXING:  cpu time      0.1295: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time      0.4113: real time      0.4115

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    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
    CHARGE:  cpu time      0.1199: real time      0.1199
    MIXING:  cpu time      0.1312: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      0.4302: real time      0.4304

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3638269E-04  (-0.2119760E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.1312: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      0.4059: real time      0.4060

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4017234E-05  (-0.9147435E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448721 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1100
    MIXING:  cpu time      0.1308: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      0.4045: real time      0.4047

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2423178E-05  (-0.1018943E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0496: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1711: real time      0.1712

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2016713E-06  (-0.1555751E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

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

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


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




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

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

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


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


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


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


    CHARGE:  cpu time      0.1530: real time      0.1530
    FORLOC:  cpu time      0.0110: real time      0.0110
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1314: real time      0.1315
    OFIELD:  cpu time      0.0000: real time      0.0000

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

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =      0.75 kB
  Total+kin.     0.067      -0.044       2.233       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
 -----------------------------------------------------------------------------------------------
   0.349E-08 0.170E-07 0.215E+02   -.129E-17 -.142E-17 -.293E+02   0.165E-08 0.761E-08 0.581E+01   -.339E-08 -.194E-07 -.496E-04
   0.316E-08 0.171E-07 -.215E+02   0.331E-18 0.327E-18 0.293E+02   0.156E-08 0.755E-08 -.581E+01   -.358E-08 -.192E-07 0.503E-04
 -----------------------------------------------------------------------------------------------
   0.666E-08 0.341E-07 -.995E-06   -.963E-18 -.109E-17 0.000E+00   0.321E-08 0.152E-07 -.144E-06   -.696E-08 -.386E-07 0.670E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.65000         0.000000      0.000000     -2.034067
      5.00000      5.00000      5.35000         0.000000      0.000000      2.034067
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



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

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


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


    POTLOK:  cpu time      0.1533: real time      0.1534


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


           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  =        -6.724442  see above
  kinetic energy EKIN   =         0.027797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.696644 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
    WAVPRE:  cpu time      0.0960: real time      0.0960
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      6.9148: real time      6.9262


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




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


    POTLOK:  cpu time      0.0842: real time      0.0842
    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      0.1213: real time      0.1213
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4326: real time      0.4327

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2987469E-04  (-0.2389874E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448684 magnetization 

 Broyden mixing:
  rms(total) = 0.22216E-02    rms(broyden)= 0.22048E-02
  rms(prec ) = 0.24280E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38052275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682105
  PAW double counting   =        26.91391600      -26.97348101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72441167 eV

  energy without entropy =       -6.72441167  energy(sigma->0) =       -6.72441167


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




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


    POTLOK:  cpu time      0.0551: real time      0.0551
    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      0.1086: real time      0.1086
    MIXING:  cpu time      0.1178: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4048: real time      0.4050

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1275430E-04  (-0.6399883E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.14537E-02    rms(broyden)= 0.14520E-02
  rms(prec ) = 0.16097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7735
  2.7735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38023482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677677
  PAW double counting   =        26.91381644      -26.97337842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10980428
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442442 eV

  energy without entropy =       -6.72442442  energy(sigma->0) =       -6.72442442


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1247: real time      0.1247
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4089: real time      0.4091

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9706530E-05  (-0.5260261E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.10989E-03    rms(broyden)= 0.10846E-03
  rms(prec ) = 0.16256E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
  1.0357  2.6448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38066767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683616
  PAW double counting   =        26.91471873      -26.97428490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943633
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443413 eV

  energy without entropy =       -6.72443413  energy(sigma->0) =       -6.72443413


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




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


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.3948: real time      0.3949

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2030530E-05  (-0.3930090E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.57272E-04    rms(broyden)= 0.57154E-04
  rms(prec ) = 0.11189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1980
  1.0096  3.0956  2.4887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38060280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682546
  PAW double counting   =        26.91440424      -26.97396981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949314
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443616 eV

  energy without entropy =       -6.72443616  energy(sigma->0) =       -6.72443616


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




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


    POTLOK:  cpu time      0.0548: real time      0.0548
    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      0.1121: real time      0.1122
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.3970: real time      0.3971

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2709991E-05  (-0.1335805E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.14600E-04    rms(broyden)= 0.14577E-04
  rms(prec ) = 0.31392E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0361
  3.2651  2.6468  1.0012  1.2314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38050771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680997
  PAW double counting   =        26.91391257      -26.97347739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957619
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443887 eV

  energy without entropy =       -6.72443887  energy(sigma->0) =       -6.72443887


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




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


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.3970: real time      0.3971

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1538835E-05  (-0.2914550E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11502E-04    rms(broyden)= 0.11501E-04
  rms(prec ) = 0.17416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3023
  4.1658  2.8416  2.5409  1.0049  0.9582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38051484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681027
  PAW double counting   =        26.91397787      -26.97354286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444041 eV

  energy without entropy =       -6.72444041  energy(sigma->0) =       -6.72444041


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




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


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1630: real time      0.1631

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9332014E-06  (-0.1556941E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38053392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681275
  PAW double counting   =        26.91409819      -26.97366342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955483
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444134 eV

  energy without entropy =       -6.72444134  energy(sigma->0) =       -6.72444134


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




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

 val. band max:      -10.5547774154   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1604555574   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3943218580
 Fermi energy:       -10.4752630908

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1605      0.00000
      3       0.5303      0.00000
      4       0.9781      0.00000
      5       0.9786      0.00000
      6       1.3588      0.00000
      7       1.3884      0.00000
      8       1.3912      0.00000
      9       1.9726      0.00000
     10       2.2949      0.00000
     11       2.2970      0.00000
     12       2.7236      0.00000
     13       2.7334      0.00000
     14       2.7688      0.00000
     15       2.8605      0.00000
     16       2.8843      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000  -0.011  -0.000
 -4.041  -6.881  -0.000  -0.022  -0.000
 -0.000  -0.000  -0.336   0.001   0.000
 -0.011  -0.022   0.001  -0.311   0.000
 -0.000  -0.000   0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.009   0.431   0.002
 -0.392   0.052  -0.001  -0.057  -0.000
  0.009  -0.001   0.000   0.001   0.000
  0.431  -0.057   0.001   0.062   0.000
  0.002  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1452: real time      0.1452
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1115
    FORHAR:  cpu time      0.0157: real time      0.0157
    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      -2.73056    -2.72209    17.86736     0.00250     0.43266     0.11868
  Hartree     8.75719     8.75805    10.86527     0.00025     0.04353     0.01194
  E(xc)      -6.11980    -6.11972    -5.90543     0.00003     0.00452     0.00124
  Local     -16.16384   -16.16933   -29.50753    -0.00161    -0.27876    -0.07647
  n-local    -5.67552    -5.67598    -6.80239    -0.00014    -0.02377    -0.00652
  augment     0.30148     0.30143     0.20373    -0.00001    -0.00206    -0.00056
  Kinetic    21.59316    21.59031    14.65482    -0.00085    -0.14631    -0.04014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02815    -0.02758     1.38557     0.00017     0.02981     0.00818
  in kB      -0.04510    -0.04418     2.21993     0.00028     0.04776     0.01310
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.040       0.028       2.220       0.020       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
 -----------------------------------------------------------------------------------------------
   0.124E+00 0.453E+00 0.215E+02   -.170E+00 -.619E+00 -.293E+02   0.336E-01 0.122E+00 0.580E+01   -.671E-06 -.246E-05 0.484E-05
   -.124E+00 -.453E+00 -.215E+02   0.170E+00 0.619E+00 0.293E+02   -.336E-01 -.122E+00 -.580E+01   0.677E-06 0.245E-05 -.480E-05
 -----------------------------------------------------------------------------------------------
   -.278E-07 0.921E-08 -.421E-07   0.000E+00 0.000E+00 0.000E+00   -.883E-08 0.284E-08 -.459E-08   0.647E-08 -.315E-08 0.399E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99798      4.99262      4.65008        -0.011754     -0.042858     -2.033619
      5.00202      5.00738      5.34992         0.011754      0.042858      2.033619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444134 eV

  energy  without entropy=       -6.72444134  energy(sigma->0) =       -6.72444134
 d Force =-0.2107201E-06[ 0.340E-03,-0.340E-03]  d Energy =-0.4029761E-06 0.192E-06
 d Force = 0.3753630E-06[ 0.491E-02,-0.491E-02]  d Ewald  = 0.3754572E-06-0.942E-10
 


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


    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  =        -6.724441  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 =        -6.700169 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.000 BETA= 0.000
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      3.3612: real time      3.3638


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




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


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4091: real time      0.4092

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2670028E-06  (-0.5272562E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10719E-03    rms(broyden)= 0.10427E-03
  rms(prec ) = 0.11419E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471267
  -Hartree energ DENC   =       -28.38051941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680950
  PAW double counting   =        26.91517234      -26.97474050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956169
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444067 eV

  energy without entropy =       -6.72444067  energy(sigma->0) =       -6.72444067


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




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


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0674: real time      0.0674
     EDDAV:  cpu time      0.0575: real time      0.0575
       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) : 0.4448591E-07  (-0.1107141E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471267
  -Hartree energ DENC   =       -28.38047138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680279
  PAW double counting   =        26.91438928      -26.97395586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444063 eV

  energy without entropy =       -6.72444063  energy(sigma->0) =       -6.72444063


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9628       2 -41.9628
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3641     alpha+bet : -0.0552

 val. band max:      -10.5548022724   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1594178204   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3953844520
 Fermi energy:       -10.4752525579

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1594      0.00000
      3       0.5304      0.00000
      4       0.9780      0.00000
      5       0.9784      0.00000
      6       1.3576      0.00000
      7       1.3923      0.00000
      8       1.3939      0.00000
      9       1.9724      0.00000
     10       2.2995      0.00000
     11       2.3009      0.00000
     12       2.7288      0.00000
     13       2.7324      0.00000
     14       2.7629      0.00000
     15       2.8586      0.00000
     16       2.8902      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000  -0.011  -0.000
 -4.041  -6.881  -0.001  -0.022  -0.000
 -0.000  -0.001  -0.336   0.001   0.000
 -0.011  -0.022   0.001  -0.311   0.000
 -0.000  -0.000   0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.018   0.430   0.005
 -0.392   0.052  -0.002  -0.057  -0.001
  0.018  -0.002   0.000   0.003   0.000
  0.430  -0.057   0.003   0.062   0.001
  0.005  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1600: real time      0.1600
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72849    -2.69461    17.83781     0.01001     0.86471     0.23720
  Hartree     8.75740     8.76089    10.86222     0.00101     0.08700     0.02386
  E(xc)      -6.11978    -6.11941    -5.90576     0.00011     0.00904     0.00248
  Local     -16.16518   -16.18715   -29.48835    -0.00645    -0.55713    -0.15283
  n-local    -5.67564    -5.67748    -6.80078    -0.00055    -0.04751    -0.01303
  augment     0.30148     0.30130     0.20388    -0.00004    -0.00412    -0.00113
  Kinetic    21.59246    21.58099    14.66487    -0.00340    -0.29242    -0.08021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02801    -0.02573     1.38363     0.00069     0.05957     0.01634
  in kB      -0.04487    -0.04123     2.21683     0.00111     0.09544     0.02618
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.031       2.217       0.021       0.093       0.026

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.249E+00 0.907E+00 0.215E+02   -.339E+00 -.124E+01 -.293E+02   0.672E-01 0.245E+00 0.580E+01   -.726E-07 -.740E-07 -.362E-04
   -.249E+00 -.907E+00 -.215E+02   0.339E+00 0.124E+01 0.293E+02   -.672E-01 -.245E+00 -.580E+01   -.122E-06 -.102E-06 0.368E-04
 -----------------------------------------------------------------------------------------------
   -.152E-06 0.124E-05 -.735E-06   0.000E+00 0.000E+00 0.000E+00   -.465E-07 0.374E-06 -.991E-07   -.195E-06 -.175E-06 0.618E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99595      4.98524      4.65033        -0.023486     -0.085703     -2.032240
      5.00405      5.01476      5.34967         0.023486      0.085704      2.032240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444063 eV

  energy  without entropy=       -6.72444063  energy(sigma->0) =       -6.72444063
 d Force =-0.8288632E-06[ 0.339E-03,-0.341E-03]  d Energy =-0.7106845E-06-0.118E-06
 d Force = 0.7938839E-06[ 0.492E-02,-0.491E-02]  d Ewald  = 0.7940562E-06-0.172E-09
 


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


    POTLOK:  cpu time      0.1644: real time      0.1644


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.024320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.22 K)
  nose potential ES     =        -0.000052
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700169 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      0.0732: real time      0.0732
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3600: real time      1.3618


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




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


    POTLOK:  cpu time      0.0745: real time      0.0746
    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      0.1053: real time      0.1053
    MIXING:  cpu time      0.1314: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time      0.4271: real time      0.4273

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1348257E-05  (-0.4834882E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.21689E-04    rms(broyden)= 0.21228E-04
  rms(prec ) = 0.31453E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471139
  -Hartree energ DENC   =       -28.38048002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680371
  PAW double counting   =        26.91436814      -26.97393380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443932 eV

  energy without entropy =       -6.72443932  energy(sigma->0) =       -6.72443932


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




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


    POTLOK:  cpu time      0.0563: real time      0.0565
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1792: real time      0.1793

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2352439E-07  (-0.3098791E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471139
  -Hartree energ DENC   =       -28.38053149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681171
  PAW double counting   =        26.91479155      -26.97435721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443935 eV

  energy without entropy =       -6.72443935  energy(sigma->0) =       -6.72443935


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3632     alpha+bet : -0.0552

 val. band max:      -10.5547758602   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1585629974   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3962128628
 Fermi energy:       -10.4752314866

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1586      0.00000
      3       0.5321      0.00000
      4       0.9765      0.00000
      5       0.9798      0.00000
      6       1.3596      0.00000
      7       1.3903      0.00000
      8       1.3960      0.00000
      9       1.9714      0.00000
     10       2.2995      0.00000
     11       2.3047      0.00000
     12       2.7319      0.00000
     13       2.7368      0.00000
     14       2.7605      0.00000
     15       2.8588      0.00000
     16       2.8893      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001  -0.011  -0.000
 -4.041  -6.881  -0.001  -0.022  -0.000
 -0.001  -0.001  -0.336   0.002   0.000
 -0.011  -0.022   0.002  -0.311   0.000
 -0.000  -0.000   0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.027   0.430   0.007
 -0.392   0.052  -0.004  -0.057  -0.001
  0.027  -0.004   0.000   0.004   0.000
  0.430  -0.057   0.004   0.062   0.001
  0.007  -0.001   0.000   0.001   0.000


------------------------ 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      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.72505    -2.64880    17.78856     0.02253     1.29552     0.35537
  Hartree     8.75775     8.76556    10.85719     0.00227     0.13034     0.03575
  E(xc)      -6.11975    -6.11895    -5.90625     0.00024     0.01353     0.00371
  Local     -16.16741   -16.21682   -29.45646    -0.01452    -0.83469    -0.22896
  n-local    -5.67581    -5.67999    -6.79807    -0.00124    -0.07117    -0.01952
  augment     0.30147     0.30104     0.20410    -0.00010    -0.00617    -0.00170
  Kinetic    21.59130    21.56556    14.68142    -0.00763    -0.43810    -0.12018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02776    -0.02264     1.38022     0.00155     0.08925     0.02447
  in kB      -0.04447    -0.03628     2.21136     0.00248     0.14299     0.03921
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.036       2.212       0.022       0.139       0.038

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.373E+00 0.136E+01 0.215E+02   -.509E+00 -.186E+01 -.293E+02   0.101E+00 0.367E+00 0.579E+01   -.311E-06 -.911E-06 -.222E-05
   -.373E+00 -.136E+01 -.215E+02   0.509E+00 0.186E+01 0.293E+02   -.101E+00 -.367E+00 -.579E+01   0.254E-06 0.108E-05 0.153E-05
 -----------------------------------------------------------------------------------------------
   0.541E-06 0.300E-06 0.895E-06   0.000E+00 0.000E+00 0.000E+00   0.171E-06 0.598E-07 0.859E-07   -.569E-07 0.172E-06 -.694E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99393      4.97786      4.65075        -0.035216     -0.128601     -2.029765
      5.00607      5.02214      5.34925         0.035216      0.128601      2.029765
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443935 eV

  energy  without entropy=       -6.72443935  energy(sigma->0) =       -6.72443935
 d Force =-0.1220488E-05[ 0.340E-03,-0.343E-03]  d Energy =-0.1280247E-05 0.598E-07
 d Force = 0.1279020E-05[ 0.493E-02,-0.492E-02]  d Ewald  = 0.1279286E-05-0.266E-09
 


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


    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  =        -6.724439  see above
  kinetic energy EKIN   =         0.024379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.91 K)
  nose potential ES     =        -0.000116
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700169 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3478: real time      1.3496


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




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


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4082: real time      0.4082

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1431413E-05  (-0.4127915E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.12077E-04    rms(broyden)= 0.11107E-04
  rms(prec ) = 0.17194E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470960
  -Hartree energ DENC   =       -28.38054643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681546
  PAW double counting   =        26.91720712      -26.97677194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953814
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443789 eV

  energy without entropy =       -6.72443789  energy(sigma->0) =       -6.72443789


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




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


    POTLOK:  cpu time      0.0553: real time      0.0554
    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      0.1783: real time      0.1784

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1274984E-06  (-0.5375362E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470960
  -Hartree energ DENC   =       -28.38052309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681190
  PAW double counting   =        26.91703720      -26.97660199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955807
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443802 eV

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


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3661     alpha+bet : -0.0552

 val. band max:      -10.5547790353   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1609500576   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3938289777
 Fermi energy:       -10.4752646324

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1610      0.00000
      3       0.5324      0.00000
      4       0.9751      0.00000
      5       0.9795      0.00000
      6       1.3570      0.00000
      7       1.3851      0.00000
      8       1.3923      0.00000
      9       1.9678      0.00000
     10       2.2940      0.00000
     11       2.3008      0.00000
     12       2.7304      0.00000
     13       2.7370      0.00000
     14       2.7605      0.00000
     15       2.8555      0.00000
     16       2.8843      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001  -0.011  -0.000
 -4.041  -6.881  -0.002  -0.022  -0.001
 -0.001  -0.002  -0.336   0.002   0.000
 -0.011  -0.022   0.002  -0.312   0.001
 -0.000  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.036   0.429   0.010
 -0.392   0.052  -0.005  -0.057  -0.001
  0.036  -0.005   0.000   0.005   0.000
  0.429  -0.057   0.005   0.062   0.001
  0.010  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0099: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0156: real time      0.0156
    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      -2.72022    -2.58467    17.71960     0.04005     1.72446     0.47303
  Hartree     8.75824     8.77212    10.85014     0.00403     0.17349     0.04759
  E(xc)      -6.11969    -6.11829    -5.90696     0.00042     0.01802     0.00494
  Local     -16.17054   -16.25835   -29.41181    -0.02580    -1.11106    -0.30477
  n-local    -5.67607    -5.68350    -6.79430    -0.00220    -0.09474    -0.02599
  augment     0.30144     0.30073     0.20442    -0.00019    -0.00821    -0.00226
  Kinetic    21.58967    21.54400    14.70461    -0.01354    -0.58315    -0.15996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02743    -0.01822     1.37545     0.00276     0.11881     0.03258
  in kB      -0.04394    -0.02920     2.20372     0.00443     0.19035     0.05220
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.043       2.204       0.024       0.185       0.051

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.498E+00 0.181E+01 0.214E+02   -.679E+00 -.247E+01 -.292E+02   0.134E+00 0.490E+00 0.578E+01   -.289E-06 -.167E-05 0.985E-05
   -.498E+00 -.181E+01 -.214E+02   0.679E+00 0.247E+01 0.292E+02   -.134E+00 -.490E+00 -.578E+01   0.509E-06 0.142E-05 -.957E-05
 -----------------------------------------------------------------------------------------------
   -.212E-06 0.162E-06 -.330E-06   0.000E+00 0.000E+00 0.000E+00   -.789E-07 0.595E-07 -.435E-07   0.220E-06 -.249E-06 0.279E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99190      4.97048      4.65134        -0.046950     -0.171545     -2.026342
      5.00810      5.02952      5.34866         0.046950      0.171545      2.026342
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



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

  energy  without entropy=       -6.72443802  energy(sigma->0) =       -6.72443802
 d Force =-0.8481803E-06[ 0.342E-03,-0.344E-03]  d Energy =-0.1327439E-05 0.479E-06
 d Force = 0.1780957E-05[ 0.494E-02,-0.494E-02]  d Ewald  = 0.1781330E-05-0.373E-09
 


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


    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  =        -6.724438  see above
  kinetic energy EKIN   =         0.024462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.86 K)
  nose potential ES     =        -0.000204
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700168 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      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3217: real time      1.3235


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




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


    POTLOK:  cpu time      0.0747: real time      0.0747
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4070: real time      0.4071

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2131297E-06  (-0.3070721E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.98845E-05    rms(broyden)= 0.95221E-05
  rms(prec ) = 0.15801E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470733
  -Hartree energ DENC   =       -28.38047880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680623
  PAW double counting   =        26.91908514      -26.97864958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959486
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443811 eV

  energy without entropy =       -6.72443811  energy(sigma->0) =       -6.72443811


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1021124E-06  (-0.2588223E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470733
  -Hartree energ DENC   =       -28.38048963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680749
  PAW double counting   =        26.91899747      -26.97856208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958522
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443821 eV

  energy without entropy =       -6.72443821  energy(sigma->0) =       -6.72443821


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3661     alpha+bet : -0.0552

 val. band max:      -10.5547926077   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1609509589   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3938416488
 Fermi energy:       -10.4752590392

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1610      0.00000
      3       0.5306      0.00000
      4       0.9778      0.00000
      5       0.9789      0.00000
      6       1.3517      0.00000
      7       1.3884      0.00000
      8       1.3942      0.00000
      9       1.9672      0.00000
     10       2.2951      0.00000
     11       2.3048      0.00000
     12       2.7315      0.00000
     13       2.7344      0.00000
     14       2.7613      0.00000
     15       2.8505      0.00000
     16       2.8875      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001  -0.011  -0.000
 -4.041  -6.881  -0.002  -0.022  -0.001
 -0.001  -0.002  -0.336   0.003   0.000
 -0.011  -0.022   0.003  -0.312   0.001
 -0.000  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.045   0.428   0.012
 -0.392   0.052  -0.006  -0.057  -0.002
  0.045  -0.006   0.001   0.007   0.000
  0.428  -0.057   0.007   0.062   0.002
  0.012  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1235: real time      0.1235
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71402    -2.50222    17.63095     0.06257     2.15091     0.58998
  Hartree     8.75888     8.78055    10.84108     0.00629     0.21640     0.05936
  E(xc)      -6.11963    -6.11742    -5.90788     0.00065     0.02248     0.00616
  Local     -16.17455   -16.31175   -29.35440    -0.04031    -1.38582    -0.38012
  n-local    -5.67641    -5.68802    -6.78945    -0.00343    -0.11817    -0.03241
  augment     0.30140     0.30034     0.20484    -0.00031    -0.01024    -0.00282
  Kinetic    21.58760    21.51628    14.73444    -0.02115    -0.72737    -0.19951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02699    -0.01251     1.36933     0.00432     0.14819     0.04063
  in kB      -0.04324    -0.02005     2.19391     0.00692     0.23742     0.06510
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.038       0.052       2.195       0.027       0.230       0.063

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.622E+00 0.227E+01 0.214E+02   -.849E+00 -.309E+01 -.292E+02   0.168E+00 0.612E+00 0.577E+01   -.220E-06 -.487E-06 0.163E-05
   -.622E+00 -.227E+01 -.214E+02   0.849E+00 0.309E+01 0.292E+02   -.168E+00 -.612E+00 -.577E+01   -.749E-08 0.501E-06 -.177E-05
 -----------------------------------------------------------------------------------------------
   0.185E-06 0.118E-06 0.309E-06   0.000E+00 0.000E+00 0.000E+00   0.507E-07 0.441E-07 0.293E-07   -.227E-06 0.142E-07 -.139E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98988      4.96310      4.65210        -0.058691     -0.214498     -2.021927
      5.01012      5.03690      5.34790         0.058691      0.214498      2.021927
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443821 eV

  energy  without entropy=       -6.72443821  energy(sigma->0) =       -6.72443821
 d Force =-0.4025715E-07[ 0.344E-03,-0.344E-03]  d Energy = 0.1877437E-06-0.228E-06
 d Force = 0.2273203E-05[ 0.496E-02,-0.496E-02]  d Ewald  = 0.2273680E-05-0.477E-09
 


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


    POTLOK:  cpu time      0.1533: real time      0.1533


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.024567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.08 K)
  nose potential ES     =        -0.000314
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700168 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    WAVPRE:  cpu time      0.0736: real time      0.0737
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2924: real time      1.2941


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




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


    POTLOK:  cpu time      0.0744: real time      0.0744
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1184: real time      0.1184
    MIXING:  cpu time      0.1213: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4311: real time      0.4313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3961446E-06  (-0.3373546E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.10355E-04    rms(broyden)= 0.10030E-04
  rms(prec ) = 0.16602E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470458
  -Hartree energ DENC   =       -28.38054853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681552
  PAW double counting   =        26.92146489      -26.98103035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953104
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443850 eV

  energy without entropy =       -6.72443850  energy(sigma->0) =       -6.72443850


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




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


    POTLOK:  cpu time      0.0648: real time      0.0649
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1734: real time      0.1735

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1370495E-06  (-0.6501999E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470458
  -Hartree energ DENC   =       -28.38051574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681071
  PAW double counting   =        26.92149241      -26.98105752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955951
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443864 eV

  energy without entropy =       -6.72443864  energy(sigma->0) =       -6.72443864


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3622     alpha+bet : -0.0552

 val. band max:      -10.5547797571   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1583111223   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3964686348
 Fermi energy:       -10.4752213415

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1583      0.00000
      3       0.5291      0.00000
      4       0.9765      0.00000
      5       0.9838      0.00000
      6       1.3576      0.00000
      7       1.3881      0.00000
      8       1.4040      0.00000
      9       1.9821      0.00000
     10       2.2933      0.00000
     11       2.2993      0.00000
     12       2.7291      0.00000
     13       2.7370      0.00000
     14       2.7635      0.00000
     15       2.8635      0.00000
     16       2.8917      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001  -0.011  -0.000
 -4.041  -6.881  -0.003  -0.022  -0.001
 -0.001  -0.003  -0.336   0.003   0.000
 -0.011  -0.022   0.003  -0.312   0.001
 -0.000  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.054   0.427   0.015
 -0.392   0.052  -0.007  -0.056  -0.002
  0.054  -0.007   0.001   0.008   0.000
  0.427  -0.056   0.008   0.061   0.002
  0.015  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1417: real time      0.1417
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -2.70644    -2.40146    17.52260     0.09010     2.57421     0.70605
  Hartree     8.75965     8.79086    10.82998     0.00906     0.25899     0.07103
  E(xc)      -6.11955    -6.11638    -5.90902     0.00094     0.02690     0.00738
  Local     -16.17946   -16.37704   -29.28418    -0.05805    -1.65855    -0.45490
  n-local    -5.67682    -5.69353    -6.78351    -0.00495    -0.14142    -0.03879
  augment     0.30136     0.29988     0.20534    -0.00044    -0.01225    -0.00337
  Kinetic    21.58503    21.48229    14.77094    -0.03046    -0.87052    -0.23876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02649    -0.00562     1.36190     0.00621     0.17736     0.04863
  in kB      -0.04245    -0.00901     2.18201     0.00995     0.28416     0.07792
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.037       0.063       2.183       0.030       0.275       0.075

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.746E+00 0.272E+01 0.213E+02   -.102E+01 -.371E+01 -.291E+02   0.202E+00 0.734E+00 0.576E+01   0.430E-06 0.112E-05 -.269E-05
   -.746E+00 -.272E+01 -.213E+02   0.102E+01 0.371E+01 0.291E+02   -.202E+00 -.734E+00 -.576E+01   -.160E-06 -.104E-05 0.313E-05
 -----------------------------------------------------------------------------------------------
   -.218E-06 -.113E-06 -.577E-06   0.000E+00 0.000E+00 0.000E+00   -.814E-07 -.163E-07 -.673E-07   0.270E-06 0.812E-07 0.444E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98786      4.95572      4.65302        -0.070457     -0.257438     -2.016572
      5.01214      5.04428      5.34698         0.070457      0.257438      2.016571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443864 eV

  energy  without entropy=       -6.72443864  energy(sigma->0) =       -6.72443864
 d Force = 0.7924998E-06[ 0.346E-03,-0.345E-03]  d Energy = 0.4310816E-06 0.361E-06
 d Force = 0.2752856E-05[ 0.498E-02,-0.498E-02]  d Ewald  = 0.2753433E-05-0.576E-09
 


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


    POTLOK:  cpu time      0.1537: real time      0.1537


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.024693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.55 K)
  nose potential ES     =        -0.000446
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700168 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3455: real time      1.3472


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




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


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.1313: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time      0.4377: real time      0.4378

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6023053E-06  (-0.7744866E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.11759E-04    rms(broyden)= 0.11421E-04
  rms(prec ) = 0.21674E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470136
  -Hartree energ DENC   =       -28.38045514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680259
  PAW double counting   =        26.92511246      -26.98467675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443910 eV

  energy without entropy =       -6.72443910  energy(sigma->0) =       -6.72443910


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




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


    POTLOK:  cpu time      0.0578: real time      0.0578
    SETDIJ:  cpu time      0.0655: real time      0.0655
     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) :-0.2406418E-06  (-0.2292524E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470136
  -Hartree energ DENC   =       -28.38051376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681104
  PAW double counting   =        26.92524520      -26.98480991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443935 eV

  energy without entropy =       -6.72443935  energy(sigma->0) =       -6.72443935


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3685     alpha+bet : -0.0552

 val. band max:      -10.5547798464   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1642361654   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3905436809
 Fermi energy:       -10.4753205016

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1642      0.00000
      3       0.5282      0.00000
      4       0.9749      0.00000
      5       0.9806      0.00000
      6       1.3579      0.00000
      7       1.3762      0.00000
      8       1.3933      0.00000
      9       1.9827      0.00000
     10       2.2782      0.00000
     11       2.2909      0.00000
     12       2.7282      0.00000
     13       2.7336      0.00000
     14       2.7591      0.00000
     15       2.8577      0.00000
     16       2.8750      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002  -0.011  -0.000
 -4.041  -6.881  -0.003  -0.022  -0.001
 -0.002  -0.003  -0.335   0.004   0.000
 -0.011  -0.022   0.004  -0.312   0.001
 -0.000  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.064   0.426   0.017
 -0.392   0.052  -0.008  -0.056  -0.002
  0.064  -0.008   0.001   0.009   0.000
  0.426  -0.056   0.009   0.061   0.003
  0.017  -0.002   0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0157: real time      0.0157
    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      -2.69749    -2.28238    17.39457     0.12262     2.99367     0.82104
  Hartree     8.76057     8.80305    10.81688     0.01234     0.30119     0.08260
  E(xc)      -6.11946    -6.11514    -5.91034     0.00128     0.03128     0.00858
  Local     -16.18525   -16.45419   -29.20125    -0.07900    -1.92881    -0.52899
  n-local    -5.67731    -5.70005    -6.77651    -0.00673    -0.16446    -0.04511
  augment     0.30130     0.29935     0.20595    -0.00060    -0.01425    -0.00392
  Kinetic    21.58203    21.44219    14.81408    -0.04146    -1.01236    -0.27765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02587     0.00258     1.35312     0.00845     0.20625     0.05656
  in kB      -0.04144     0.00414     2.16794     0.01354     0.33046     0.09062
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.036       0.076       2.170       0.033       0.320       0.088

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.870E+00 0.317E+01 0.213E+02   -.119E+01 -.433E+01 -.290E+02   0.235E+00 0.857E+00 0.574E+01   -.295E-06 -.271E-06 -.815E-05
   -.870E+00 -.317E+01 -.213E+02   0.119E+01 0.433E+01 0.290E+02   -.235E+00 -.857E+00 -.574E+01   0.174E-06 0.216E-07 0.735E-05
 -----------------------------------------------------------------------------------------------
   0.147E-06 0.272E-06 0.105E-05   0.000E+00 0.000E+00 0.000E+00   0.477E-07 0.425E-07 0.138E-06   -.120E-06 -.250E-06 -.797E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98583      4.94835      4.65412        -0.082243     -0.300321     -2.010160
      5.01417      5.05165      5.34588         0.082243      0.300321      2.010160
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443935 eV

  energy  without entropy=       -6.72443935  energy(sigma->0) =       -6.72443935
 d Force = 0.1278484E-05[ 0.349E-03,-0.346E-03]  d Energy = 0.7058976E-06 0.573E-06
 d Force = 0.3216912E-05[ 0.501E-02,-0.501E-02]  d Ewald  = 0.3217595E-05-0.683E-09
 


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


    POTLOK:  cpu time      0.1531: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.024839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.24 K)
  nose potential ES     =        -0.000597
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3412: real time      1.3432


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




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


    POTLOK:  cpu time      0.0754: real time      0.0754
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1171
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1077635E-05  (-0.1027071E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.11853E-04    rms(broyden)= 0.11508E-04
  rms(prec ) = 0.20562E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469770
  -Hartree energ DENC   =       -28.38055291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681692
  PAW double counting   =        26.92955381      -26.98911866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952347
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444018 eV

  energy without entropy =       -6.72444018  energy(sigma->0) =       -6.72444018


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




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


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2296787E-06  (-0.8105587E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469770
  -Hartree energ DENC   =       -28.38051491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681114
  PAW double counting   =        26.92946713      -26.98903177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955612
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444041 eV

  energy without entropy =       -6.72444041  energy(sigma->0) =       -6.72444041


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3711     alpha+bet : -0.0552

 val. band max:      -10.5547780607   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663658340   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3884122267
 Fermi energy:       -10.4753474464

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1664      0.00000
      3       0.5284      0.00000
      4       0.9753      0.00000
      5       0.9779      0.00000
      6       1.3599      0.00000
      7       1.3694      0.00000
      8       1.3889      0.00000
      9       1.9819      0.00000
     10       2.2724      0.00000
     11       2.2879      0.00000
     12       2.7293      0.00000
     13       2.7319      0.00000
     14       2.7565      0.00000
     15       2.8539      0.00000
     16       2.8701      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002  -0.011  -0.001
 -4.041  -6.881  -0.004  -0.022  -0.001
 -0.002  -0.004  -0.335   0.004   0.000
 -0.011  -0.022   0.004  -0.312   0.001
 -0.001  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.073   0.424   0.020
 -0.392   0.052  -0.010  -0.056  -0.003
  0.073  -0.010   0.002   0.010   0.000
  0.424  -0.056   0.010   0.061   0.003
  0.020  -0.003   0.000   0.003   0.000


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


    CHARGE:  cpu time      0.1247: real time      0.1247
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    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      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68716    -2.14504    17.24690     0.16013     3.40858     0.93478
  Hartree     8.76162     8.81711    10.80177     0.01611     0.34293     0.09405
  E(xc)      -6.11935    -6.11371    -5.91188     0.00167     0.03561     0.00977
  Local     -16.19194   -16.54317   -29.10558    -0.10317    -2.19613    -0.60227
  n-local    -5.67788    -5.70757    -6.76842    -0.00879    -0.18726    -0.05135
  augment     0.30124     0.29872     0.20664    -0.00077    -0.01623    -0.00446
  Kinetic    21.57854    21.39591    14.86382    -0.05415    -1.15267    -0.31611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02518     0.01199     1.34299     0.01104     0.23485     0.06440
  in kB      -0.04035     0.01921     2.15172     0.01769     0.37626     0.10318
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.035       0.091       2.154       0.037       0.364       0.100

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.995E+00 0.363E+01 0.212E+02   -.136E+01 -.495E+01 -.289E+02   0.269E+00 0.979E+00 0.572E+01   -.436E-06 -.476E-06 -.227E-05
   -.995E+00 -.363E+01 -.212E+02   0.136E+01 0.495E+01 0.289E+02   -.269E+00 -.979E+00 -.572E+01   0.358E-06 0.424E-06 0.234E-05
 -----------------------------------------------------------------------------------------------
   0.645E-07 0.118E-06 -.142E-07   0.000E+00 0.000E+00 0.000E+00   0.107E-07 0.412E-07 -.267E-07   -.787E-07 -.529E-07 0.652E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98381      4.94097      4.65539        -0.094016     -0.343143     -2.002780
      5.01619      5.05903      5.34461         0.094016      0.343143      2.002780
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444041 eV

  energy  without entropy=       -6.72444041  energy(sigma->0) =       -6.72444041
 d Force = 0.1090825E-05[ 0.350E-03,-0.348E-03]  d Energy = 0.1066672E-05 0.242E-07
 d Force = 0.3662195E-05[ 0.504E-02,-0.504E-02]  d Ewald  = 0.3662971E-05-0.777E-09
 


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


    POTLOK:  cpu time      0.1551: real time      0.1550


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


           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  =        -6.724440  see above
  kinetic energy EKIN   =         0.025002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.13 K)
  nose potential ES     =        -0.000765
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0738: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3178: real time      1.3196


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




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


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4248: real time      0.4250

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8638243E-06  (-0.1554875E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.58170E-05    rms(broyden)= 0.51148E-05
  rms(prec ) = 0.87943E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469362
  -Hartree energ DENC   =       -28.38047993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680593
  PAW double counting   =        26.93383258      -26.99339696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958271
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444105 eV

  energy without entropy =       -6.72444105  energy(sigma->0) =       -6.72444105


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




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


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0657: 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      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1269730E-06  (-0.6255085E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469362
  -Hartree energ DENC   =       -28.38050839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681002
  PAW double counting   =        26.93388241      -26.99344697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444117 eV

  energy without entropy =       -6.72444117  energy(sigma->0) =       -6.72444117


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3680     alpha+bet : -0.0552

 val. band max:      -10.5547791466   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1626290898   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3921500568
 Fermi energy:       -10.4753171904

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1626      0.00000
      3       0.5301      0.00000
      4       0.9738      0.00000
      5       0.9818      0.00000
      6       1.3628      0.00000
      7       1.3741      0.00000
      8       1.3903      0.00000
      9       1.9795      0.00000
     10       2.2791      0.00000
     11       2.2964      0.00000
     12       2.7266      0.00000
     13       2.7408      0.00000
     14       2.7572      0.00000
     15       2.8530      0.00000
     16       2.8754      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002  -0.011  -0.001
 -4.041  -6.881  -0.004  -0.022  -0.001
 -0.002  -0.004  -0.335   0.005   0.000
 -0.011  -0.022   0.005  -0.312   0.001
 -0.001  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.082   0.422   0.022
 -0.392   0.052  -0.011  -0.056  -0.003
  0.082  -0.011   0.002   0.012   0.001
  0.422  -0.056   0.012   0.060   0.003
  0.022  -0.003   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1263: real time      0.1263
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1123
    FORHAR:  cpu time      0.0156: real time      0.0157
    MIXING:  cpu time      0.1184: real time      0.1184
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67547    -1.98947    17.07964     0.20261     3.81819     1.04704
  Hartree     8.76282     8.83303    10.78465     0.02039     0.38414     0.10534
  E(xc)      -6.11923    -6.11209    -5.91362     0.00212     0.03990     0.01094
  Local     -16.19951   -16.64395   -28.99723    -0.13054    -2.46004    -0.67460
  n-local    -5.67851    -5.71609    -6.75927    -0.01112    -0.20976    -0.05752
  augment     0.30118     0.29798     0.20743    -0.00096    -0.01818    -0.00499
  Kinetic    21.57461    21.34352    14.92017    -0.06851    -1.29119    -0.35407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02437     0.02267     1.33151     0.01398     0.26306     0.07213
  in kB      -0.03904     0.03632     2.13332     0.02240     0.42147     0.11557
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.034       0.109       2.136       0.042       0.407       0.112

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.112E+01 0.408E+01 0.211E+02   -.153E+01 -.557E+01 -.288E+02   0.302E+00 0.110E+01 0.569E+01   -.265E-06 -.774E-06 0.258E-05
   -.112E+01 -.408E+01 -.211E+02   0.153E+01 0.557E+01 0.288E+02   -.302E+00 -.110E+01 -.569E+01   0.335E-06 0.787E-06 -.230E-05
 -----------------------------------------------------------------------------------------------
   -.295E-07 -.772E-07 -.411E-06   0.000E+00 0.000E+00 0.000E+00   0.197E-08 -.236E-07 -.351E-07   0.699E-07 0.134E-07 0.280E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98179      4.93360      4.65684        -0.105753     -0.385897     -1.994351
      5.01821      5.06640      5.34316         0.105753      0.385897      1.994351
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444117 eV

  energy  without entropy=       -6.72444117  energy(sigma->0) =       -6.72444117
 d Force = 0.1363977E-06[ 0.351E-03,-0.351E-03]  d Energy = 0.7611187E-06-0.625E-06
 d Force = 0.4085286E-05[ 0.508E-02,-0.507E-02]  d Ewald  = 0.4076298E-05 0.899E-08
 


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


    POTLOK:  cpu time      0.1533: 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  =        -6.724441  see above
  kinetic energy EKIN   =         0.025178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.18 K)
  nose potential ES     =        -0.000946
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700168 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3139: real time      1.3160


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




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


    POTLOK:  cpu time      0.0741: real time      0.0741
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0571: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4303: real time      0.4304

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2378112E-05  (-0.1867295E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.11785E-04    rms(broyden)= 0.11461E-04
  rms(prec ) = 0.22836E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468914
  -Hartree energ DENC   =       -28.38052125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681352
  PAW double counting   =        26.93796770      -26.99753235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954185
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443867 eV

  energy without entropy =       -6.72443867  energy(sigma->0) =       -6.72443867


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




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


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1697: real time      0.1698

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3563080E-06  (-0.5016901E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468914
  -Hartree energ DENC   =       -28.38045471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680346
  PAW double counting   =        26.93783667      -26.99740090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959911
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443902 eV

  energy without entropy =       -6.72443902  energy(sigma->0) =       -6.72443902


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3707     alpha+bet : -0.0552

 val. band max:      -10.5547995565   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650274703   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3897720862
 Fermi energy:       -10.4753205364

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1650      0.00000
      3       0.5319      0.00000
      4       0.9726      0.00000
      5       0.9794      0.00000
      6       1.3532      0.00000
      7       1.3757      0.00000
      8       1.3896      0.00000
      9       1.9626      0.00000
     10       2.2864      0.00000
     11       2.2982      0.00000
     12       2.7257      0.00000
     13       2.7389      0.00000
     14       2.7572      0.00000
     15       2.8506      0.00000
     16       2.8783      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002  -0.011  -0.001
 -4.041  -6.881  -0.005  -0.022  -0.001
 -0.002  -0.005  -0.335   0.005   0.000
 -0.011  -0.022   0.005  -0.313   0.001
 -0.001  -0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.091   0.420   0.025
 -0.392   0.052  -0.012  -0.056  -0.003
  0.091  -0.012   0.003   0.013   0.001
  0.420  -0.056   0.013   0.060   0.004
  0.025  -0.003   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1332: real time      0.1333
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1117: real time      0.1118
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1181: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66242    -1.81578    16.89289     0.25004     4.22170     1.15762
  Hartree     8.76416     8.85081    10.76554     0.02516     0.42474     0.11647
  E(xc)      -6.11908    -6.11027    -5.91556     0.00261     0.04411     0.01210
  Local     -16.20797   -16.75648   -28.87625    -0.16110    -2.72001    -0.74585
  n-local    -5.67922    -5.72560    -6.74905    -0.01373    -0.23192    -0.06360
  augment     0.30111     0.29713     0.20830    -0.00118    -0.02011    -0.00552
  Kinetic    21.57022    21.28501    14.98308    -0.08455    -1.42764    -0.39147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02347     0.03457     1.31869     0.01726     0.29087     0.07975
  in kB      -0.03760     0.05538     2.11278     0.02765     0.46602     0.12778
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.032       0.127       2.116       0.047       0.450       0.123

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+01 0.453E+01 0.210E+02   -.170E+01 -.619E+01 -.286E+02   0.336E+00 0.122E+01 0.567E+01   -.702E-06 -.344E-05 -.200E-05
   -.124E+01 -.453E+01 -.210E+02   0.170E+01 0.619E+01 0.286E+02   -.336E+00 -.122E+01 -.567E+01   0.713E-06 0.327E-05 0.180E-05
 -----------------------------------------------------------------------------------------------
   -.871E-07 0.242E-06 0.310E-06   0.000E+00 0.000E+00 0.000E+00   -.273E-07 0.668E-07 0.424E-07   0.112E-07 -.169E-06 -.193E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97977      4.92623      4.65846        -0.117469     -0.428642     -1.984921
      5.02023      5.07377      5.34154         0.117469      0.428642      1.984921
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443902 eV

  energy  without entropy=       -6.72443902  energy(sigma->0) =       -6.72443902
 d Force =-0.9923407E-06[ 0.353E-03,-0.355E-03]  d Energy =-0.2148777E-05 0.116E-05
 d Force = 0.4482840E-05[ 0.512E-02,-0.511E-02]  d Ewald  = 0.4483800E-05-0.959E-09
 


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


    POTLOK:  cpu time      0.1541: 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  =        -6.724439  see above
  kinetic energy EKIN   =         0.025365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.35 K)
  nose potential ES     =        -0.001139
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0005: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0822: real time      0.0822
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3390: real time      1.3410


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




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


    POTLOK:  cpu time      0.0836: real time      0.0837
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1215: real time      0.1216
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4470: real time      0.4471

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3193570E-05  (-0.2082796E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.17033E-04    rms(broyden)= 0.16797E-04
  rms(prec ) = 0.36539E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468428
  -Hartree energ DENC   =       -28.38039977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679776
  PAW double counting   =        26.94092975      -27.00049364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964029
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443547 eV

  energy without entropy =       -6.72443547  energy(sigma->0) =       -6.72443547


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




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


    POTLOK:  cpu time      0.0548: real time      0.0550
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1630: real time      0.1632

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5157183E-06  (-0.5067754E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468428
  -Hartree energ DENC   =       -28.38048562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680986
  PAW double counting   =        26.94110631      -27.00067068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443599 eV

  energy without entropy =       -6.72443599  energy(sigma->0) =       -6.72443599


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3766     alpha+bet : -0.0552

 val. band max:      -10.5547832814   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703384299   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3844448514
 Fermi energy:       -10.4753150734

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1703      0.00000
      3       0.5318      0.00000
      4       0.9725      0.00000
      5       0.9750      0.00000
      6       1.3380      0.00000
      7       1.3744      0.00000
      8       1.3865      0.00000
      9       1.9481      0.00000
     10       2.2828      0.00000
     11       2.2963      0.00000
     12       2.7259      0.00000
     13       2.7327      0.00000
     14       2.7535      0.00000
     15       2.8349      0.00000
     16       2.8765      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.003  -0.011  -0.001
 -4.041  -6.881  -0.005  -0.021  -0.001
 -0.003  -0.005  -0.335   0.006   0.000
 -0.011  -0.021   0.006  -0.313   0.002
 -0.001  -0.001   0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.100   0.418   0.027
 -0.392   0.052  -0.013  -0.055  -0.004
  0.100  -0.013   0.003   0.014   0.001
  0.418  -0.055   0.014   0.059   0.004
  0.027  -0.004   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1308: real time      0.1308
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1179: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64802    -1.62407    16.68677     0.30238     4.61829     1.26630
  Hartree     8.76563     8.87043    10.74444     0.03042     0.46464     0.12740
  E(xc)      -6.11894    -6.10829    -5.91771     0.00316     0.04825     0.01323
  Local     -16.21729   -16.88067   -28.74272    -0.19482    -2.97553    -0.81587
  n-local    -5.68001    -5.73609    -6.73777    -0.01660    -0.25370    -0.06957
  augment     0.30103     0.29618     0.20926    -0.00143    -0.02200    -0.00603
  Kinetic    21.56537    21.22043    15.05252    -0.10225    -1.56175    -0.42822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02248     0.04767     1.30453     0.02087     0.31820     0.08724
  in kB      -0.03602     0.07638     2.09009     0.03343     0.50980     0.13978
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.031       0.148       2.094       0.053       0.492       0.135

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+01 0.498E+01 0.209E+02   -.187E+01 -.680E+01 -.285E+02   0.369E+00 0.135E+01 0.564E+01   -.306E-06 -.308E-05 0.656E-05
   -.137E+01 -.498E+01 -.209E+02   0.187E+01 0.680E+01 0.285E+02   -.369E+00 -.135E+01 -.564E+01   0.317E-06 0.301E-05 -.664E-05
 -----------------------------------------------------------------------------------------------
   0.908E-07 0.847E-07 0.166E-06   0.000E+00 0.000E+00 0.000E+00   0.329E-07 0.245E-07 0.514E-08   0.108E-07 -.715E-07 -.777E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97776      4.91887      4.66026        -0.129175     -0.471397     -1.974435
      5.02224      5.08113      5.33974         0.129175      0.471397      1.974435
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443599 eV

  energy  without entropy=       -6.72443599  energy(sigma->0) =       -6.72443599
 d Force =-0.1448410E-05[ 0.356E-03,-0.358E-03]  d Energy =-0.3034160E-05 0.159E-05
 d Force = 0.4851554E-05[ 0.515E-02,-0.515E-02]  d Ewald  = 0.4852594E-05-0.104E-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  =        -6.724436  see above
  kinetic energy EKIN   =         0.025561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.63 K)
  nose potential ES     =        -0.001339
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3464: real time      1.3481


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




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


    POTLOK:  cpu time      0.0757: real time      0.0757
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1122
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4220: real time      0.4221

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1618975E-06  (-0.1767115E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.11677E-04    rms(broyden)= 0.11301E-04
  rms(prec ) = 0.29180E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467910
  -Hartree energ DENC   =       -28.38057704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682317
  PAW double counting   =        26.94311231      -27.00267719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443531 eV

  energy without entropy =       -6.72443531  energy(sigma->0) =       -6.72443531


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1633: real time      0.1635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3449676E-06  (-0.7264482E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467910
  -Hartree energ DENC   =       -28.38052429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681498
  PAW double counting   =        26.94301191      -27.00257641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952737
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443566 eV

  energy without entropy =       -6.72443566  energy(sigma->0) =       -6.72443566


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3749     alpha+bet : -0.0552

 val. band max:      -10.5547636870   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687685276   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3859951594
 Fermi energy:       -10.4752481264

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1688      0.00000
      3       0.5306      0.00000
      4       0.9732      0.00000
      5       0.9770      0.00000
      6       1.3319      0.00000
      7       1.3844      0.00000
      8       1.3889      0.00000
      9       1.9478      0.00000
     10       2.2872      0.00000
     11       2.2976      0.00000
     12       2.7265      0.00000
     13       2.7300      0.00000
     14       2.7563      0.00000
     15       2.8288      0.00000
     16       2.8845      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.003  -0.011  -0.001
 -4.041  -6.881  -0.006  -0.021  -0.002
 -0.003  -0.006  -0.334   0.006   0.000
 -0.011  -0.021   0.006  -0.313   0.002
 -0.001  -0.002   0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.109   0.416   0.030
 -0.392   0.052  -0.014  -0.055  -0.004
  0.109  -0.014   0.004   0.015   0.001
  0.416  -0.055   0.015   0.058   0.004
  0.030  -0.004   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1398: real time      0.1399
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1128
    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      -2.63227    -1.41451    16.46146     0.35960     5.00712     1.37284
  Hartree     8.76723     8.89187    10.72137     0.03618     0.50376     0.13812
  E(xc)      -6.11878    -6.10611    -5.92006     0.00376     0.05232     0.01434
  Local     -16.22748   -17.01643   -28.59673    -0.23168    -3.22605    -0.88451
  n-local    -5.68086    -5.74755    -6.72543    -0.01974    -0.27506    -0.07542
  augment     0.30094     0.29515     0.21032    -0.00171    -0.02385    -0.00654
  Kinetic    21.56003    21.14980    15.12839    -0.12159    -1.69324    -0.46425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02145     0.06197     1.28907     0.02481     0.34500     0.09459
  in kB      -0.03436     0.09928     2.06531     0.03974     0.55275     0.15155
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.029       0.171       2.071       0.059       0.533       0.146

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+01 0.544E+01 0.208E+02   -.203E+01 -.742E+01 -.283E+02   0.402E+00 0.147E+01 0.560E+01   0.638E-06 0.478E-06 0.158E-04
   -.149E+01 -.544E+01 -.208E+02   0.203E+01 0.742E+01 0.283E+02   -.402E+00 -.147E+01 -.560E+01   -.584E-06 -.434E-06 -.157E-04
 -----------------------------------------------------------------------------------------------
   -.787E-07 -.104E-06 -.164E-06   0.000E+00 0.000E+00 0.000E+00   -.313E-07 -.282E-07 -.881E-08   0.540E-07 0.441E-07 0.996E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97574      4.91153      4.66224        -0.140886     -0.514164     -1.962980
      5.02426      5.08847      5.33776         0.140886      0.514164      1.962979
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443566 eV

  energy  without entropy=       -6.72443566  energy(sigma->0) =       -6.72443566
 d Force =-0.8530343E-06[ 0.359E-03,-0.361E-03]  d Energy =-0.3326481E-06-0.520E-06
 d Force = 0.5187955E-05[ 0.520E-02,-0.519E-02]  d Ewald  = 0.5189073E-05-0.112E-08
 


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


    POTLOK:  cpu time      0.1615: real time      0.1615


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.025764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.98 K)
  nose potential ES     =        -0.001545
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 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      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3355: real time      1.3373


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




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


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4149: real time      0.4153

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1615973E-05  (-0.1441407E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.10093E-04    rms(broyden)= 0.96522E-05
  rms(prec ) = 0.15411E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467361
  -Hartree energ DENC   =       -28.38039470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679477
  PAW double counting   =        26.94322126      -27.00278454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443693 eV

  energy without entropy =       -6.72443693  energy(sigma->0) =       -6.72443693


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




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


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0497: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1708: real time      0.1711

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2193838E-06  (-0.4112835E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467361
  -Hartree energ DENC   =       -28.38044192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680151
  PAW double counting   =        26.94332192      -27.00288565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959303
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443715 eV

  energy without entropy =       -6.72443715  energy(sigma->0) =       -6.72443715


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




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

 val. band max:      -10.5547965170   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1619811113   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3928154057
 Fermi energy:       -10.4752573523

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1620      0.00000
      3       0.5284      0.00000
      4       0.9737      0.00000
      5       0.9837      0.00000
      6       1.3474      0.00000
      7       1.3830      0.00000
      8       1.4059      0.00000
      9       1.9753      0.00000
     10       2.2838      0.00000
     11       2.3005      0.00000
     12       2.7253      0.00000
     13       2.7319      0.00000
     14       2.7642      0.00000
     15       2.8535      0.00000
     16       2.8884      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.003  -0.011  -0.001
 -4.041  -6.881  -0.006  -0.021  -0.002
 -0.003  -0.006  -0.334   0.006   0.001
 -0.011  -0.021   0.006  -0.313   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.118   0.413   0.032
 -0.392   0.052  -0.016  -0.055  -0.004
  0.118  -0.016   0.005   0.016   0.001
  0.413  -0.055   0.016   0.057   0.004
  0.032  -0.004   0.001   0.004   0.000


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


    CHARGE:  cpu time      0.1270: real time      0.1276
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61521    -1.18730    16.21718     0.42162     5.38732     1.47700
  Hartree     8.76899     8.91513    10.69638     0.04242     0.54201     0.14860
  E(xc)      -6.11859    -6.10373    -5.92259     0.00441     0.05629     0.01543
  Local     -16.23854   -17.16362   -28.43851    -0.27165    -3.47102    -0.95162
  n-local    -5.68179    -5.76000    -6.71207    -0.02315    -0.29594    -0.08114
  augment     0.30086     0.29408     0.21148    -0.00201    -0.02566    -0.00703
  Kinetic    21.55432    21.07331    15.21069    -0.14257    -1.82183    -0.49947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02022     0.07761     1.27231     0.02908     0.37118     0.10176
  in kB      -0.03239     0.12435     2.03847     0.04659     0.59470     0.16304
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.027       0.196       2.045       0.066       0.574       0.157

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.161E+01 0.589E+01 0.206E+02   -.220E+01 -.803E+01 -.281E+02   0.436E+00 0.159E+01 0.557E+01   -.106E-05 -.349E-05 -.162E-04
   -.161E+01 -.589E+01 -.206E+02   0.220E+01 0.803E+01 0.281E+02   -.436E+00 -.159E+01 -.557E+01   0.101E-05 0.347E-05 0.162E-04
 -----------------------------------------------------------------------------------------------
   -.989E-07 0.135E-07 0.454E-07   0.000E+00 0.000E+00 0.000E+00   -.252E-07 -.109E-07 0.645E-09   -.506E-07 -.250E-07 -.357E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97374      4.90420      4.66439        -0.152574     -0.556840     -1.950406
      5.02626      5.09580      5.33561         0.152574      0.556840      1.950406
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443715 eV

  energy  without entropy=       -6.72443715  energy(sigma->0) =       -6.72443715
 d Force = 0.4077361E-06[ 0.364E-03,-0.363E-03]  d Energy = 0.1490389E-05-0.108E-05
 d Force = 0.5488748E-05[ 0.524E-02,-0.523E-02]  d Ewald  = 0.5489939E-05-0.119E-08
 


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


    POTLOK:  cpu time      0.1553: 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  =        -6.724437  see above
  kinetic energy EKIN   =         0.025971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.38 K)
  nose potential ES     =        -0.001751
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 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      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3156: real time      1.3185


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




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


    POTLOK:  cpu time      0.0763: real time      0.0763
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4144: real time      0.4145

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9974069E-06  (-0.2066053E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.12630E-04    rms(broyden)= 0.12293E-04
  rms(prec ) = 0.40151E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466784
  -Hartree energ DENC   =       -28.38056140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682163
  PAW double counting   =        26.94269682      -27.00226165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443593 eV

  energy without entropy =       -6.72443593  energy(sigma->0) =       -6.72443593


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




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


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1641: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5851508E-06  (-0.3705448E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466784
  -Hartree energ DENC   =       -28.38057868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682367
  PAW double counting   =        26.94268590      -27.00225070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947097
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443652 eV

  energy without entropy =       -6.72443652  energy(sigma->0) =       -6.72443652


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3772     alpha+bet : -0.0552

 val. band max:      -10.5547354854   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721436295   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3825918559
 Fermi energy:       -10.4753547648

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1721      0.00000
      3       0.5254      0.00000
      4       0.9730      0.00000
      5       0.9802      0.00000
      6       1.3527      0.00000
      7       1.3598      0.00000
      8       1.3842      0.00000
      9       1.9760      0.00000
     10       2.2632      0.00000
     11       2.2790      0.00000
     12       2.7224      0.00000
     13       2.7298      0.00000
     14       2.7579      0.00000
     15       2.8439      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
 -2.344  -4.041  -0.003  -0.011  -0.001
 -4.041  -6.881  -0.007  -0.021  -0.002
 -0.003  -0.007  -0.334   0.007   0.001
 -0.011  -0.021   0.007  -0.314   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.127   0.410   0.035
 -0.392   0.052  -0.017  -0.054  -0.005
  0.127  -0.017   0.005   0.018   0.001
  0.410  -0.054   0.018   0.057   0.005
  0.035  -0.005   0.001   0.005   0.000


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


    CHARGE:  cpu time      0.1249: real time      0.1249
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1208: 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      -2.59684    -0.94269    15.95420     0.48840     5.75802     1.57855
  Hartree     8.77086     8.94015    10.66946     0.04914     0.57930     0.15881
  E(xc)      -6.11843    -6.10121    -5.92535     0.00510     0.06016     0.01649
  Local     -16.25043   -17.32207   -28.26812    -0.31467    -3.70984    -1.01705
  n-local    -5.68279    -5.77338    -6.69767    -0.02681    -0.31630    -0.08672
  augment     0.30077     0.29294     0.21274    -0.00233    -0.02743    -0.00752
  Kinetic    21.54809    20.99089    15.29922    -0.16515    -1.94717    -0.53381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01902     0.09436     1.25422     0.03368     0.39674     0.10876
  in kB      -0.03048     0.15119     2.00949     0.05396     0.63565     0.17426
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.025       0.222       2.017       0.073       0.613       0.168

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+01 0.634E+01 0.205E+02   -.237E+01 -.865E+01 -.279E+02   0.469E+00 0.171E+01 0.553E+01   0.155E-05 0.852E-05 0.107E-04
   -.174E+01 -.634E+01 -.205E+02   0.237E+01 0.865E+01 0.279E+02   -.469E+00 -.171E+01 -.553E+01   -.160E-05 -.868E-05 -.103E-04
 -----------------------------------------------------------------------------------------------
   -.900E-08 -.383E-07 -.571E-06   0.000E+00 0.000E+00 0.000E+00   0.515E-08 0.556E-08 -.768E-07   -.511E-07 -.157E-06 0.369E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97173      4.89689      4.66673        -0.164234     -0.599425     -1.936856
      5.02827      5.10311      5.33327         0.164234      0.599424      1.936856
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443652 eV

  energy  without entropy=       -6.72443652  energy(sigma->0) =       -6.72443652
 d Force = 0.1843196E-05[ 0.368E-03,-0.364E-03]  d Energy =-0.6316400E-06 0.247E-05
 d Force = 0.5750525E-05[ 0.528E-02,-0.527E-02]  d Ewald  = 0.5761530E-05-0.110E-07
 


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


    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  =        -6.724437  see above
  kinetic energy EKIN   =         0.026180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.80 K)
  nose potential ES     =        -0.001956
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3041: real time      1.3058


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




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


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4227

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1432895E-05  (-0.2909360E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.15946E-04    rms(broyden)= 0.15655E-04
  rms(prec ) = 0.52539E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466187
  -Hartree energ DENC   =       -28.38051178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681559
  PAW double counting   =        26.94049568      -27.00005958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443736 eV

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


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0659: 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      0.1645: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7937415E-06  (-0.5664315E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466187
  -Hartree energ DENC   =       -28.38045967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680728
  PAW double counting   =        26.94044232      -27.00000601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443816 eV

  energy without entropy =       -6.72443816  energy(sigma->0) =       -6.72443816


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3809     alpha+bet : -0.0552

 val. band max:      -10.5547851906   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1754894957   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3792956949
 Fermi energy:       -10.4754317779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1755      0.00000
      3       0.5247      0.00000
      4       0.9724      0.00000
      5       0.9791      0.00000
      6       1.3509      0.00000
      7       1.3531      0.00000
      8       1.3782      0.00000
      9       1.9742      0.00000
     10       2.2559      0.00000
     11       2.2750      0.00000
     12       2.7209      0.00000
     13       2.7301      0.00000
     14       2.7548      0.00000
     15       2.8342      0.00000
     16       2.8571      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.003  -0.010  -0.001
 -4.041  -6.881  -0.007  -0.021  -0.002
 -0.003  -0.007  -0.334   0.007   0.001
 -0.010  -0.021   0.007  -0.314   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.136   0.407   0.037
 -0.392   0.052  -0.018  -0.054  -0.005
  0.136  -0.018   0.006   0.019   0.002
  0.407  -0.054   0.019   0.056   0.005
  0.037  -0.005   0.002   0.005   0.000


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


    CHARGE:  cpu time      0.1271: real time      0.1271
    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      0.1114
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1219: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.57719    -0.68100    15.67285     0.55982     6.11830     1.67722
  Hartree     8.77288     8.96694    10.64068     0.05633     0.61555     0.16874
  E(xc)      -6.11820    -6.09847    -5.92826     0.00585     0.06393     0.01752
  Local     -16.26317   -17.49161   -28.08588    -0.36069    -3.94197    -1.08062
  n-local    -5.68387    -5.78771    -6.68228    -0.03074    -0.33609    -0.09214
  augment     0.30068     0.29174     0.21410    -0.00267    -0.02915    -0.00799
  Kinetic    21.54150    20.90277    15.39401    -0.18930    -2.06900    -0.56718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01762     0.11241     1.23496     0.03860     0.42157     0.11557
  in kB      -0.02822     0.18010     1.97862     0.06185     0.67543     0.18516
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.023       0.251       1.987       0.081       0.651       0.178

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.186E+01 0.678E+01 0.203E+02   -.254E+01 -.926E+01 -.277E+02   0.502E+00 0.183E+01 0.549E+01   -.114E-05 -.299E-06 -.219E-04
   -.186E+01 -.678E+01 -.203E+02   0.254E+01 0.926E+01 0.277E+02   -.502E+00 -.183E+01 -.549E+01   0.127E-05 0.384E-06 0.214E-04
 -----------------------------------------------------------------------------------------------
   -.622E-06 -.110E-05 0.807E-06   0.000E+00 0.000E+00 0.000E+00   -.157E-06 -.348E-06 0.191E-06   0.130E-06 0.846E-07 -.519E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96974      4.88960      4.66925        -0.175853     -0.641806     -1.922235
      5.03026      5.11040      5.33075         0.175853      0.641805      1.922235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443816 eV

  energy  without entropy=       -6.72443816  energy(sigma->0) =       -6.72443816
 d Force = 0.2834928E-05[ 0.372E-03,-0.366E-03]  d Energy = 0.1641485E-05 0.119E-05
 d Force = 0.5970247E-05[ 0.532E-02,-0.531E-02]  d Ewald  = 0.5971548E-05-0.130E-08
 


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


    POTLOK:  cpu time      0.1549: 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  =        -6.724438  see above
  kinetic energy EKIN   =         0.026385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.18 K)
  nose potential ES     =        -0.002155
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3177: real time      1.3196


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




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


    POTLOK:  cpu time      0.0748: real time      0.0748
    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      0.1040: real time      0.1040
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4159: real time      0.4160

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6334835E-05  (-0.3868698E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.74747E-05    rms(broyden)= 0.68353E-05
  rms(prec ) = 0.21748E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465573
  -Hartree energ DENC   =       -28.38047582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680799
  PAW double counting   =        26.93823928      -26.99780320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955411
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444370 eV

  energy without entropy =       -6.72444370  energy(sigma->0) =       -6.72444370


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




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


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1795: real time      0.1795

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2538431E-06  (-0.8253522E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465573
  -Hartree energ DENC   =       -28.38050463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681190
  PAW double counting   =        26.93824146      -26.99780553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444395 eV

  energy without entropy =       -6.72444395  energy(sigma->0) =       -6.72444395


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3727     alpha+bet : -0.0552

 val. band max:      -10.5547646551   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673367441   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3874279110
 Fermi energy:       -10.4753500288

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1673      0.00000
      3       0.5276      0.00000
      4       0.9739      0.00000
      5       0.9810      0.00000
      6       1.3585      0.00000
      7       1.3678      0.00000
      8       1.3837      0.00000
      9       1.9808      0.00000
     10       2.2652      0.00000
     11       2.2913      0.00000
     12       2.7241      0.00000
     13       2.7373      0.00000
     14       2.7568      0.00000
     15       2.8468      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
 -2.344  -4.041  -0.004  -0.010  -0.001
 -4.041  -6.881  -0.007  -0.021  -0.002
 -0.004  -0.007  -0.333   0.008   0.001
 -0.010  -0.021   0.008  -0.314   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.145   0.404   0.040
 -0.392   0.052  -0.019  -0.053  -0.005
  0.145  -0.019   0.007   0.020   0.002
  0.404  -0.053   0.020   0.055   0.005
  0.040  -0.005   0.002   0.005   0.001


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


    CHARGE:  cpu time      0.1276: real time      0.1276
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.55629    -0.40261    15.37356     0.63580     6.46722     1.77278
  Hartree     8.77502     8.99543    10.61004     0.06397     0.65066     0.17836
  E(xc)      -6.11799    -6.09557    -5.93138     0.00664     0.06758     0.01852
  Local     -16.27670   -17.67196   -27.89198    -0.40964    -4.16678    -1.14219
  n-local    -5.68501    -5.80294    -6.66590    -0.03491    -0.35525    -0.09739
  augment     0.30060     0.29045     0.21554    -0.00303    -0.03081    -0.00844
  Kinetic    21.53446    20.80897    15.49483    -0.21499    -2.18700    -0.59949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01618     0.13151     1.21445     0.04384     0.44562     0.12215
  in kB      -0.02592     0.21071     1.94577     0.07024     0.71396     0.19571
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.021       0.281       1.955       0.089       0.688       0.189

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.198E+01 0.723E+01 0.202E+02   -.270E+01 -.986E+01 -.275E+02   0.535E+00 0.195E+01 0.544E+01   -.349E-07 0.205E-05 -.202E-05
   -.198E+01 -.723E+01 -.202E+02   0.270E+01 0.986E+01 0.275E+02   -.535E+00 -.195E+01 -.544E+01   -.206E-06 -.237E-05 0.263E-05
 -----------------------------------------------------------------------------------------------
   0.177E-06 0.101E-06 -.555E-06   0.000E+00 0.000E+00 0.000E+00   0.563E-07 0.912E-07 -.119E-06   -.241E-06 -.323E-06 0.608E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96775      4.88235      4.67195        -0.187419     -0.683935     -1.906593
      5.03225      5.11765      5.32805         0.187419      0.683934      1.906593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444395 eV

  energy  without entropy=       -6.72444395  energy(sigma->0) =       -6.72444395
 d Force = 0.2681824E-05[ 0.374E-03,-0.368E-03]  d Energy = 0.5794937E-05-0.311E-05
 d Force = 0.6144948E-05[ 0.536E-02,-0.535E-02]  d Ewald  = 0.6146284E-05-0.134E-08
 


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


    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  =        -6.724444  see above
  kinetic energy EKIN   =         0.026583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.48 K)
  nose potential ES     =        -0.002345
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3362: real time      1.3381


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




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


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1101: real time      0.1101
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4238: real time      0.4239

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5276357E-06  (-0.5550823E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.10231E-04    rms(broyden)= 0.98174E-05
  rms(prec ) = 0.29918E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464945
  -Hartree energ DENC   =       -28.38049551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681214
  PAW double counting   =        26.93536924      -26.99493316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953281
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444423 eV

  energy without entropy =       -6.72444423  energy(sigma->0) =       -6.72444423


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




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


    POTLOK:  cpu time      0.0577: real time      0.0578
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0442: real time      0.0442
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1677: real time      0.1678

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4292396E-06  (-0.1737408E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464945
  -Hartree energ DENC   =       -28.38047740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680906
  PAW double counting   =        26.93535247      -26.99491628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954838
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444466 eV

  energy without entropy =       -6.72444466  energy(sigma->0) =       -6.72444466


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.5547741896   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691732989   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3856008907
 Fermi energy:       -10.4752918186

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1692      0.00000
      3       0.5312      0.00000
      4       0.9738      0.00000
      5       0.9752      0.00000
      6       1.3403      0.00000
      7       1.3763      0.00000
      8       1.3871      0.00000
      9       1.9548      0.00000
     10       2.2837      0.00000
     11       2.2919      0.00000
     12       2.7266      0.00000
     13       2.7331      0.00000
     14       2.7528      0.00000
     15       2.8367      0.00000
     16       2.8789      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004  -0.010  -0.001
 -4.041  -6.881  -0.008  -0.021  -0.002
 -0.004  -0.008  -0.333   0.008   0.001
 -0.010  -0.021   0.008  -0.315   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.154   0.400   0.042
 -0.392   0.052  -0.020  -0.053  -0.006
  0.154  -0.020   0.008   0.021   0.002
  0.400  -0.053   0.021   0.054   0.006
  0.042  -0.006   0.002   0.006   0.001


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


    CHARGE:  cpu time      0.1292: real time      0.1292
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.53418    -0.10799    15.05682     0.71620     6.80385     1.86495
  Hartree     8.77728     9.02560    10.57762     0.07206     0.68452     0.18763
  E(xc)      -6.11776    -6.09251    -5.93467     0.00748     0.07109     0.01949
  Local     -16.29103   -17.86284   -27.68678    -0.46145    -4.38366    -1.20158
  n-local    -5.68622    -5.81907    -6.64857    -0.03933    -0.37374    -0.10245
  augment     0.30049     0.28905     0.21707    -0.00341    -0.03240    -0.00888
  Kinetic    21.52701    20.70971    15.60156    -0.24218    -2.30083    -0.63066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01465     0.15170     1.19278     0.04938     0.46884     0.12851
  in kB      -0.02348     0.24305     1.91105     0.07912     0.75116     0.20589
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.018       0.312       1.922       0.098       0.724       0.198

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.210E+01 0.767E+01 0.200E+02   -.287E+01 -.105E+02 -.273E+02   0.568E+00 0.207E+01 0.539E+01   -.214E-06 -.313E-05 0.606E-05
   -.210E+01 -.767E+01 -.200E+02   0.287E+01 0.105E+02 0.273E+02   -.568E+00 -.207E+01 -.539E+01   0.304E-06 0.335E-05 -.605E-05
 -----------------------------------------------------------------------------------------------
   -.156E-07 -.347E-07 0.157E-06   0.000E+00 0.000E+00 0.000E+00   -.329E-07 -.419E-07 0.340E-07   0.894E-07 0.224E-06 0.707E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96577      4.87513      4.67483        -0.198919     -0.725851     -1.889888
      5.03423      5.12487      5.32517         0.198919      0.725852      1.889889
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444466 eV

  energy  without entropy=       -6.72444466  energy(sigma->0) =       -6.72444466
 d Force = 0.1754286E-05[ 0.375E-03,-0.372E-03]  d Energy = 0.7030321E-06 0.105E-05
 d Force = 0.6271719E-05[ 0.540E-02,-0.539E-02]  d Ewald  = 0.6273089E-05-0.137E-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  =        -6.724445  see above
  kinetic energy EKIN   =         0.026768
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.63 K)
  nose potential ES     =        -0.002524
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3325: real time      1.3345


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




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


    POTLOK:  cpu time      0.0783: real time      0.0783
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2788895E-05  (-0.4785291E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.12543E-04    rms(broyden)= 0.12170E-04
  rms(prec ) = 0.53588E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464309
  -Hartree energ DENC   =       -28.38050239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681666
  PAW double counting   =        26.93281710      -26.99238100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444144 eV

  energy without entropy =       -6.72444144  energy(sigma->0) =       -6.72444144


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




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


    POTLOK:  cpu time      0.0575: real time      0.0576
    SETDIJ:  cpu time      0.0690: real time      0.0692
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1767: real time      0.1769

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9215025E-06  (-0.5628067E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464309
  -Hartree energ DENC   =       -28.38050001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681540
  PAW double counting   =        26.93279131      -26.99235516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444236 eV

  energy without entropy =       -6.72444236  energy(sigma->0) =       -6.72444236


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3795     alpha+bet : -0.0552

 val. band max:      -10.5547617103   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1733271786   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3814345316
 Fermi energy:       -10.4752934538

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1733      0.00000
      3       0.5306      0.00000
      4       0.9719      0.00000
      5       0.9767      0.00000
      6       1.3289      0.00000
      7       1.3738      0.00000
      8       1.3857      0.00000
      9       1.9404      0.00000
     10       2.2822      0.00000
     11       2.2895      0.00000
     12       2.7234      0.00000
     13       2.7285      0.00000
     14       2.7557      0.00000
     15       2.8237      0.00000
     16       2.8765      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004  -0.010  -0.001
 -4.041  -6.881  -0.008  -0.020  -0.002
 -0.004  -0.008  -0.333   0.009   0.001
 -0.010  -0.020   0.009  -0.315   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.163   0.396   0.045
 -0.392   0.052  -0.021  -0.052  -0.006
  0.163  -0.021   0.009   0.022   0.002
  0.396  -0.052   0.022   0.053   0.006
  0.045  -0.006   0.002   0.006   0.001


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


    CHARGE:  cpu time      0.1260: real time      0.1260
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1161: real time      0.1161
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.51089     0.20231    14.72321     0.80089     7.12723     1.95350
  Hartree     8.77967     9.05736    10.54347     0.08058     0.71706     0.19654
  E(xc)      -6.11752    -6.08928    -5.93815     0.00837     0.07447     0.02041
  Local     -16.30611   -18.06386   -27.47066    -0.51601    -4.59201    -1.25863
  n-local    -5.68749    -5.83604    -6.63032    -0.04398    -0.39150    -0.10731
  augment     0.30038     0.28757     0.21868    -0.00381    -0.03393    -0.00930
  Kinetic    21.51916    20.60517    15.71394    -0.27082    -2.41020    -0.66060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01306     0.17297     1.16992     0.05522     0.49113     0.13461
  in kB      -0.02092     0.27712     1.87442     0.08848     0.78687     0.21567
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.016       0.346       1.887       0.107       0.758       0.208

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+01 0.811E+01 0.198E+02   -.303E+01 -.111E+02 -.270E+02   0.600E+00 0.219E+01 0.534E+01   -.179E-06 -.521E-05 0.150E-04
   -.222E+01 -.811E+01 -.198E+02   0.303E+01 0.111E+02 0.270E+02   -.600E+00 -.219E+01 -.534E+01   0.907E-07 0.553E-05 -.148E-04
 -----------------------------------------------------------------------------------------------
   0.253E-06 -.363E-06 -.268E-06   0.000E+00 0.000E+00 0.000E+00   0.836E-07 -.627E-07 -.307E-07   -.886E-07 0.316E-06 0.200E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96381      4.86795      4.67789        -0.210357     -0.767538     -1.872115
      5.03619      5.13205      5.32211         0.210357      0.767537      1.872115
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444236 eV

  energy  without entropy=       -6.72444236  energy(sigma->0) =       -6.72444236
 d Force = 0.8870004E-06[ 0.377E-03,-0.375E-03]  d Energy =-0.2296632E-05 0.318E-05
 d Force = 0.6348223E-05[ 0.544E-02,-0.543E-02]  d Ewald  = 0.6359420E-05-0.112E-07
 


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


    POTLOK:  cpu time      0.1597: real time      0.1598


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.026939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.61 K)
  nose potential ES     =        -0.002687
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 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      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3478: real time      1.3497


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




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


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4213

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1793611E-05  (-0.2254298E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.16916E-04    rms(broyden)= 0.16651E-04
  rms(prec ) = 0.47495E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463672
  -Hartree energ DENC   =       -28.38045341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680669
  PAW double counting   =        26.92993062      -26.98949408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955620
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444323 eV

  energy without entropy =       -6.72444323  energy(sigma->0) =       -6.72444323


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




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


    POTLOK:  cpu time      0.0614: real time      0.0615
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1710: real time      0.1710

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7189743E-06  (-0.2829829E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463672
  -Hartree energ DENC   =       -28.38049167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681197
  PAW double counting   =        26.93013394      -26.98969763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952370
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444395 eV

  energy without entropy =       -6.72444395  energy(sigma->0) =       -6.72444395


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3800     alpha+bet : -0.0552

 val. band max:      -10.5547618512   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1743651218   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3803967294
 Fermi energy:       -10.4754128457

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1744      0.00000
      3       0.5238      0.00000
      4       0.9733      0.00000
      5       0.9814      0.00000
      6       1.3510      0.00000
      7       1.3586      0.00000
      8       1.3756      0.00000
      9       1.9709      0.00000
     10       2.2596      0.00000
     11       2.2787      0.00000
     12       2.7176      0.00000
     13       2.7316      0.00000
     14       2.7582      0.00000
     15       2.8367      0.00000
     16       2.8563      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004  -0.010  -0.001
 -4.041  -6.881  -0.009  -0.020  -0.002
 -0.004  -0.009  -0.332   0.009   0.001
 -0.010  -0.020   0.009  -0.316   0.002
 -0.001  -0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.171   0.392   0.047
 -0.392   0.052  -0.023  -0.052  -0.006
  0.171  -0.023   0.010   0.023   0.003
  0.392  -0.052   0.023   0.052   0.006
  0.047  -0.006   0.003   0.006   0.001


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0202: real time      0.0202
    STRESS:  cpu time      0.1143: real time      0.1143
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48647     0.52769    14.37341     0.88967     7.43645     2.03816
  Hartree     8.78216     9.09064    10.50769     0.08951     0.74817     0.20506
  E(xc)      -6.11726    -6.08589    -5.94179     0.00930     0.07770     0.02130
  Local     -16.32193   -18.27463   -27.24407    -0.57321    -4.79123    -1.31317
  n-local    -5.68883    -5.85385    -6.61118    -0.04885    -0.40848    -0.11196
  augment     0.30027     0.28600     0.22037    -0.00424    -0.03540    -0.00971
  Kinetic    21.51095    20.49562    15.83171    -0.30084    -2.51476    -0.68923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01136     0.19532     1.14588     0.06134     0.51244     0.14044
  in kB      -0.01821     0.31295     1.83591     0.09827     0.82103     0.22501
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.013       0.380       1.850       0.117       0.790       0.217

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.234E+01 0.855E+01 0.196E+02   -.320E+01 -.117E+02 -.267E+02   0.633E+00 0.231E+01 0.529E+01   0.674E-06 0.396E-05 -.139E-04
   -.234E+01 -.855E+01 -.196E+02   0.320E+01 0.117E+02 0.267E+02   -.633E+00 -.231E+01 -.529E+01   0.181E-06 -.495E-05 0.136E-04
 -----------------------------------------------------------------------------------------------
   -.631E-06 0.162E-05 0.724E-06   0.000E+00 0.000E+00 0.000E+00   -.277E-06 0.503E-06 -.446E-07   0.855E-06 -.994E-06 -.320E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96185      4.86082      4.68114        -0.221710     -0.808974     -1.853294
      5.03815      5.13918      5.31886         0.221710      0.808975      1.853294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444395 eV

  energy  without entropy=       -6.72444395  energy(sigma->0) =       -6.72444395
 d Force = 0.3597424E-06[ 0.379E-03,-0.378E-03]  d Energy = 0.1591083E-05-0.123E-05
 d Force = 0.6372850E-05[ 0.547E-02,-0.546E-02]  d Ewald  = 0.6374226E-05-0.138E-08
 


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


    POTLOK:  cpu time      0.1579: 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  =        -6.724444  see above
  kinetic energy EKIN   =         0.027091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.37 K)
  nose potential ES     =        -0.002832
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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=-1.008
    WAVPRE:  cpu time      0.0778: real time      0.0778
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3393: real time      1.3412


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




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


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4147: real time      0.4148

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2740246E-05  (-0.5832051E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.21752E-04    rms(broyden)= 0.21526E-04
  rms(prec ) = 0.65023E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463036
  -Hartree energ DENC   =       -28.38057082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682834
  PAW double counting   =        26.92898866      -26.98855290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444049 eV

  energy without entropy =       -6.72444049  energy(sigma->0) =       -6.72444049


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.3889: real time      0.3891

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1175434E-05  (-0.2225881E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.15085E-04    rms(broyden)= 0.15068E-04
  rms(prec ) = 0.56090E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8761
  1.8761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463036
  -Hartree energ DENC   =       -28.38051094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681816
  PAW double counting   =        26.92863066      -26.98819451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950184
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444167 eV

  energy without entropy =       -6.72444167  energy(sigma->0) =       -6.72444167


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1146: real time      0.1146
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4029: real time      0.4030

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3302113E-05  (-0.1660954E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.82801E-05    rms(broyden)= 0.82786E-05
  rms(prec ) = 0.31293E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0674
  1.1249  3.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463036
  -Hartree energ DENC   =       -28.38047588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680958
  PAW double counting   =        26.92806303      -26.98762646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953203
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444497 eV

  energy without entropy =       -6.72444497  energy(sigma->0) =       -6.72444497


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1193: real time      0.1194
    MIXING:  cpu time      0.1243: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4146: real time      0.4148

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2316401E-05  (-0.3985210E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.90587E-05    rms(broyden)= 0.90586E-05
  rms(prec ) = 0.12028E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8202
  7.8633  1.0207  2.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463036
  -Hartree energ DENC   =       -28.38046961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680664
  PAW double counting   =        26.92788030      -26.98744371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444729 eV

  energy without entropy =       -6.72444729  energy(sigma->0) =       -6.72444729


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1715: real time      0.1715

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3534283E-06  (-0.1484477E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463036
  -Hartree energ DENC   =       -28.38049523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681060
  PAW double counting   =        26.92828454      -26.98784832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444764 eV

  energy without entropy =       -6.72444764  energy(sigma->0) =       -6.72444764


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3635     alpha+bet : -0.0552

 val. band max:      -10.5547580101   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1589468968   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3958111133
 Fermi energy:       -10.4752517083

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1589      0.00000
      3       0.5278      0.00000
      4       0.9788      0.00000
      5       0.9835      0.00000
      6       1.3684      0.00000
      7       1.3823      0.00000
      8       1.3929      0.00000
      9       1.9800      0.00000
     10       2.2924      0.00000
     11       2.3005      0.00000
     12       2.7267      0.00000
     13       2.7369      0.00000
     14       2.7646      0.00000
     15       2.8660      0.00000
     16       2.8829      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005  -0.010  -0.001
 -4.041  -6.881  -0.009  -0.020  -0.003
 -0.005  -0.009  -0.332   0.009   0.001
 -0.010  -0.020   0.009  -0.316   0.003
 -0.001  -0.003   0.001   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.180   0.388   0.049
 -0.392   0.052  -0.024  -0.051  -0.007
  0.180  -0.024   0.011   0.024   0.003
  0.388  -0.051   0.024   0.051   0.006
  0.049  -0.007   0.003   0.006   0.001


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


    CHARGE:  cpu time      0.1438: real time      0.1438
    FORLOC:  cpu time      0.0097: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1214: 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      -2.46097     0.86744    14.00816     0.98238     7.73058     2.11868
  Hartree     8.78477     9.12542    10.47030     0.09884     0.77776     0.21316
  E(xc)      -6.11700    -6.08236    -5.94559     0.01026     0.08078     0.02214
  Local     -16.33844   -18.49473   -27.00744    -0.63294    -4.98074    -1.36505
  n-local    -5.69022    -5.87243    -6.59119    -0.05395    -0.42463    -0.11638
  augment     0.30015     0.28436     0.22212    -0.00467    -0.03680    -0.01010
  Kinetic    21.50234    20.38114    15.95476    -0.33219    -2.61423    -0.71646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00962     0.21858     1.12086     0.06773     0.53273     0.14599
  in kB      -0.01542     0.35020     1.79582     0.10851     0.85352     0.23390
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.010       0.417       1.811       0.127       0.821       0.225

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.246E+01 0.899E+01 0.194E+02   -.336E+01 -.123E+02 -.264E+02   0.665E+00 0.243E+01 0.523E+01   0.554E-06 0.211E-05 0.281E-05
   -.246E+01 -.899E+01 -.194E+02   0.336E+01 0.123E+02 0.264E+02   -.665E+00 -.243E+01 -.523E+01   -.592E-06 -.146E-05 -.162E-05
 -----------------------------------------------------------------------------------------------
   -.171E-06 -.281E-06 -.106E-05   0.000E+00 0.000E+00 0.000E+00   0.197E-08 0.135E-07 -.204E-06   -.384E-07 0.646E-06 0.118E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95992      4.85374      4.68456        -0.232976     -0.850109     -1.833463
      5.04008      5.14626      5.31544         0.232975      0.850110      1.833463
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444764 eV

  energy  without entropy=       -6.72444764  energy(sigma->0) =       -6.72444764
 d Force = 0.8163661E-07[ 0.381E-03,-0.381E-03]  d Energy = 0.3688156E-05-0.361E-05
 d Force = 0.6344522E-05[ 0.550E-02,-0.549E-02]  d Ewald  = 0.6355716E-05-0.112E-07
 


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


    POTLOK:  cpu time      0.1532: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.027222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.89 K)
  nose potential ES     =        -0.002957
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 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      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.5352: real time      2.5377


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4158: real time      0.4158

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7792229E-05  (-0.8568041E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.24960E-04    rms(broyden)= 0.24821E-04
  rms(prec ) = 0.70618E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462410
  -Hartree energ DENC   =       -28.38042353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680816
  PAW double counting   =        26.92614942      -26.98571268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957139
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443949 eV

  energy without entropy =       -6.72443949  energy(sigma->0) =       -6.72443949


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3956

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1246913E-05  (-0.7060986E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.18585E-04    rms(broyden)= 0.18575E-04
  rms(prec ) = 0.61426E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1045
  2.1045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462410
  -Hartree energ DENC   =       -28.38041484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680571
  PAW double counting   =        26.92627424      -26.98583749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444074 eV

  energy without entropy =       -6.72444074  energy(sigma->0) =       -6.72444074


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1175
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4068: real time      0.4069

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4200911E-05  (-0.2559734E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.11553E-04    rms(broyden)= 0.11552E-04
  rms(prec ) = 0.31622E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8545
  0.9404  2.7686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462410
  -Hartree energ DENC   =       -28.38053743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681995
  PAW double counting   =        26.92692736      -26.98649142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444494 eV

  energy without entropy =       -6.72444494  energy(sigma->0) =       -6.72444494


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0654: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1098: real time      0.1098
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4040: real time      0.4043

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1741811E-05  (-0.1729980E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.13051E-04    rms(broyden)= 0.13051E-04
  rms(prec ) = 0.19879E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9687
  8.3431  0.9899  2.5731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462410
  -Hartree energ DENC   =       -28.38055060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682023
  PAW double counting   =        26.92698964      -26.98655371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946278
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444668 eV

  energy without entropy =       -6.72444668  energy(sigma->0) =       -6.72444668


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4089: real time      0.4091

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1012519E-05  (-0.3913193E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.16699E-05    rms(broyden)= 0.16696E-05
  rms(prec ) = 0.22255E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2772
  8.4103  2.6139  1.0424  1.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462410
  -Hartree energ DENC   =       -28.38046900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680692
  PAW double counting   =        26.92655441      -26.98611777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953279
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444770 eV

  energy without entropy =       -6.72444770  energy(sigma->0) =       -6.72444770


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1699: real time      0.1700

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1849017E-07  (-0.1109512E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462410
  -Hartree energ DENC   =       -28.38047713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680812
  PAW double counting   =        26.92658664      -26.98615013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444771 eV

  energy without entropy =       -6.72444771  energy(sigma->0) =       -6.72444771


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3628     alpha+bet : -0.0552

 val. band max:      -10.5547628680   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1586180942   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3961447738
 Fermi energy:       -10.4752689631

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1586      0.00000
      3       0.5280      0.00000
      4       0.9787      0.00000
      5       0.9831      0.00000
      6       1.3715      0.00000
      7       1.3827      0.00000
      8       1.3927      0.00000
      9       1.9825      0.00000
     10       2.2944      0.00000
     11       2.2998      0.00000
     12       2.7272      0.00000
     13       2.7367      0.00000
     14       2.7634      0.00000
     15       2.8696      0.00000
     16       2.8808      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005  -0.010  -0.001
 -4.041  -6.881  -0.010  -0.020  -0.003
 -0.005  -0.010  -0.331   0.010   0.001
 -0.010  -0.020   0.010  -0.316   0.003
 -0.001  -0.003   0.001   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.189   0.384   0.052
 -0.392   0.052  -0.025  -0.051  -0.007
  0.189  -0.025   0.012   0.024   0.003
  0.384  -0.051   0.024   0.050   0.007
  0.052  -0.007   0.003   0.007   0.001


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


    CHARGE:  cpu time      0.1231: real time      0.1231
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1238: real time      0.1238
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43445     1.22078    13.62829     1.07880     8.00877     2.19484
  Hartree     8.78748     9.16158    10.43142     0.10854     0.80575     0.22082
  E(xc)      -6.11672    -6.07868    -5.94954     0.01127     0.08368     0.02293
  Local     -16.35562   -18.72363   -26.76136    -0.69506    -5.15997    -1.41412
  n-local    -5.69167    -5.89176    -6.57041    -0.05924    -0.43990    -0.12056
  augment     0.30003     0.28268     0.22394    -0.00513    -0.03813    -0.01045
  Kinetic    21.49341    20.26211    16.08273    -0.36479    -2.70830    -0.74221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00779     0.24283     1.09482     0.07437     0.55190     0.15124
  in kB      -0.01248     0.38906     1.75409     0.11916     0.88424     0.24232
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.008       0.454       1.771       0.137       0.851       0.233

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.258E+01 0.942E+01 0.192E+02   -.352E+01 -.129E+02 -.261E+02   0.697E+00 0.254E+01 0.517E+01   -.239E-06 -.854E-06 -.157E-05
   -.258E+01 -.942E+01 -.192E+02   0.352E+01 0.129E+02 0.261E+02   -.697E+00 -.254E+01 -.517E+01   0.268E-06 0.722E-06 0.140E-05
 -----------------------------------------------------------------------------------------------
   0.168E-07 0.991E-07 0.267E-06   0.000E+00 0.000E+00 0.000E+00   -.145E-07 -.151E-07 0.575E-07   0.291E-07 -.132E-06 -.174E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95800      4.84673      4.68816        -0.244149     -0.890913     -1.812608
      5.04200      5.15327      5.31184         0.244149      0.890913      1.812608
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444771 eV

  energy  without entropy=       -6.72444771  energy(sigma->0) =       -6.72444771
 d Force = 0.5312590E-07[ 0.383E-03,-0.383E-03]  d Energy = 0.7498731E-07-0.219E-07
 d Force = 0.6262759E-05[ 0.552E-02,-0.551E-02]  d Ewald  = 0.6264097E-05-0.134E-08
 


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


    POTLOK:  cpu time      0.1534: real time      0.1535


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.027330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.15 K)
  nose potential ES     =        -0.003059
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.9259: real time      2.9284


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0649: real time      0.0649
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4235

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1360139E-05  (-0.5077074E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.76847E-05    rms(broyden)= 0.70347E-05
  rms(prec ) = 0.22086E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461797
  -Hartree energ DENC   =       -28.38050438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681361
  PAW double counting   =        26.92560857      -26.98517229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444633 eV

  energy without entropy =       -6.72444633  energy(sigma->0) =       -6.72444633


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1631: real time      0.1632

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2658555E-06  (-0.2524459E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461797
  -Hartree energ DENC   =       -28.38054164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681883
  PAW double counting   =        26.92564015      -26.98520404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946431
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444660 eV

  energy without entropy =       -6.72444660  energy(sigma->0) =       -6.72444660


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3733     alpha+bet : -0.0552

 val. band max:      -10.5547321541   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680603633   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3866717908
 Fermi energy:       -10.4753179162

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1681      0.00000
      3       0.5261      0.00000
      4       0.9752      0.00000
      5       0.9813      0.00000
      6       1.3605      0.00000
      7       1.3642      0.00000
      8       1.3855      0.00000
      9       1.9764      0.00000
     10       2.2716      0.00000
     11       2.2839      0.00000
     12       2.7224      0.00000
     13       2.7340      0.00000
     14       2.7589      0.00000
     15       2.8483      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
 -2.344  -4.041  -0.005  -0.010  -0.001
 -4.041  -6.881  -0.010  -0.019  -0.003
 -0.005  -0.010  -0.331   0.010   0.001
 -0.010  -0.019   0.010  -0.317   0.003
 -0.001  -0.003   0.001   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.197   0.379   0.054
 -0.392   0.052  -0.026  -0.050  -0.007
  0.197  -0.026   0.013   0.025   0.004
  0.379  -0.050   0.025   0.048   0.007
  0.054  -0.007   0.004   0.007   0.001


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


    CHARGE:  cpu time      0.1261: real time      0.1261
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1211: real time      0.1211
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1171: real time      0.1172
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.40698     1.58689    13.23471     1.17869     8.27020     2.26641
  Hartree     8.79029     9.19904    10.39113     0.11859     0.83205     0.22802
  E(xc)      -6.11644    -6.07488    -5.95365     0.01232     0.08642     0.02368
  Local     -16.37341   -18.96079   -26.50638    -0.75942    -5.32840    -1.46023
  n-local    -5.69317    -5.91178    -6.54887    -0.06473    -0.45426    -0.12449
  augment     0.29991     0.28095     0.22581    -0.00561    -0.03938    -0.01079
  Kinetic    21.48414    20.13878    16.21527    -0.39857    -2.79670    -0.76641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00593     0.26795     1.06778     0.08125     0.56993     0.15619
  in kB      -0.00949     0.42931     1.71077     0.13018     0.91313     0.25024
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.005       0.493       1.730       0.148       0.878       0.241

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.270E+01 0.984E+01 0.189E+02   -.368E+01 -.134E+02 -.258E+02   0.728E+00 0.266E+01 0.511E+01   0.112E-05 0.755E-05 0.745E-05
   -.270E+01 -.984E+01 -.189E+02   0.368E+01 0.134E+02 0.258E+02   -.728E+00 -.266E+01 -.511E+01   -.140E-05 -.728E-05 -.750E-05
 -----------------------------------------------------------------------------------------------
   0.218E-06 -.556E-06 0.196E-06   0.000E+00 0.000E+00 0.000E+00   0.907E-07 -.194E-06 0.854E-07   -.278E-06 0.276E-06 -.444E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95609      4.83979      4.69193        -0.255200     -0.931330     -1.790746
      5.04391      5.16021      5.30807         0.255200      0.931329      1.790746
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444660 eV

  energy  without entropy=       -6.72444660  energy(sigma->0) =       -6.72444660
 d Force = 0.3120484E-06[ 0.384E-03,-0.384E-03]  d Energy =-0.1112773E-05 0.142E-05
 d Force = 0.6127901E-05[ 0.554E-02,-0.553E-02]  d Ewald  = 0.6129192E-05-0.129E-08
 


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


    POTLOK:  cpu time      0.1518: real time      0.1518


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.027412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.10 K)
  nose potential ES     =        -0.003137
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3178: real time      1.3198


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4107

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2951256E-05  (-0.5210707E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.14798E-04    rms(broyden)= 0.14406E-04
  rms(prec ) = 0.50687E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461204
  -Hartree energ DENC   =       -28.38057767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682722
  PAW double counting   =        26.92509346      -26.98465733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444338 eV

  energy without entropy =       -6.72444338  energy(sigma->0) =       -6.72444338


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0650: real time      0.0651
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1696: real time      0.1698

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7719261E-06  (-0.9910330E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461204
  -Hartree energ DENC   =       -28.38054464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682161
  PAW double counting   =        26.92498400      -26.98454768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444416 eV

  energy without entropy =       -6.72444416  energy(sigma->0) =       -6.72444416


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3811     alpha+bet : -0.0552

 val. band max:      -10.5547279536   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755429745   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3791849792
 Fermi energy:       -10.4753648693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1755      0.00000
      3       0.5243      0.00000
      4       0.9722      0.00000
      5       0.9799      0.00000
      6       1.3485      0.00000
      7       1.3555      0.00000
      8       1.3794      0.00000
      9       1.9689      0.00000
     10       2.2604      0.00000
     11       2.2739      0.00000
     12       2.7179      0.00000
     13       2.7306      0.00000
     14       2.7551      0.00000
     15       2.8353      0.00000
     16       2.8588      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005  -0.010  -0.001
 -4.041  -6.881  -0.011  -0.019  -0.003
 -0.005  -0.011  -0.330   0.010   0.002
 -0.010  -0.019   0.010  -0.317   0.003
 -0.001  -0.003   0.002   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.206   0.374   0.056
 -0.392   0.052  -0.027  -0.049  -0.007
  0.206  -0.027   0.014   0.026   0.004
  0.374  -0.049   0.026   0.047   0.007
  0.056  -0.007   0.004   0.007   0.001


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


    CHARGE:  cpu time      0.1292: real time      0.1292
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1175: real time      0.1175
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.37863     1.96483    12.82840     1.28181     8.51409     2.33316
  Hartree     8.79319     9.23772    10.34955     0.12897     0.85659     0.23474
  E(xc)      -6.11615    -6.07095    -5.95788     0.01339     0.08896     0.02438
  Local     -16.39178   -19.20563   -26.24317    -0.82587    -5.48553    -1.50324
  n-local    -5.69472    -5.93246    -6.52664    -0.07040    -0.46765    -0.12816
  augment     0.29978     0.27917     0.22772    -0.00610    -0.04054    -0.01111
  Kinetic    21.47458    20.01148    16.35212    -0.43344    -2.87917    -0.78898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00398     0.29391     1.03986     0.08836     0.58676     0.16079
  in kB      -0.00638     0.47090     1.66604     0.14157     0.94009     0.25761
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.002       0.533       1.687       0.159       0.904       0.248

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.281E+01 0.103E+02 0.187E+02   -.384E+01 -.140E+02 -.255E+02   0.759E+00 0.277E+01 0.504E+01   0.874E-06 0.102E-04 0.380E-07
   -.281E+01 -.103E+02 -.187E+02   0.384E+01 0.140E+02 0.255E+02   -.759E+00 -.277E+01 -.504E+01   -.126E-05 -.100E-04 -.333E-06
 -----------------------------------------------------------------------------------------------
   0.389E-06 -.355E-06 0.407E-06   0.000E+00 0.000E+00 0.000E+00   0.159E-06 -.186E-06 0.106E-06   -.388E-06 0.178E-06 -.295E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95422      4.83292      4.69588        -0.266124     -0.971277     -1.767859
      5.04578      5.16708      5.30412         0.266124      0.971276      1.767859
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444416 eV

  energy  without entropy=       -6.72444416  energy(sigma->0) =       -6.72444416
 d Force = 0.5975589E-06[ 0.386E-03,-0.384E-03]  d Energy =-0.2445185E-05 0.304E-05
 d Force = 0.5940792E-05[ 0.556E-02,-0.555E-02]  d Ewald  = 0.5932136E-05 0.866E-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  =        -6.724444  see above
  kinetic energy EKIN   =         0.027468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.75 K)
  nose potential ES     =        -0.003189
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0732: real time      0.0732
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3060: real time      1.3077


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0764
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.1192: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4215: real time      0.4217

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3127910E-05  (-0.8663166E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448722 magnetization 

 Broyden mixing:
  rms(total) = 0.41727E-04    rms(broyden)= 0.41609E-04
  rms(prec ) = 0.56546E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460633
  -Hartree energ DENC   =       -28.38004807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674832
  PAW double counting   =        26.92359541      -26.98315600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10987893
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444651 eV

  energy without entropy =       -6.72444651  energy(sigma->0) =       -6.72444651


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1778: real time      0.1779

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5959040E-06  (-0.3231428E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460633
  -Hartree energ DENC   =       -28.38026364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677970
  PAW double counting   =        26.92422395      -26.98378616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10969372
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444711 eV

  energy without entropy =       -6.72444711  energy(sigma->0) =       -6.72444711


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.5548468608   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720453702   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3828014906
 Fermi energy:       -10.4753722834

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1720      0.00000
      3       0.5273      0.00000
      4       0.9725      0.00000
      5       0.9785      0.00000
      6       1.3356      0.00000
      7       1.3732      0.00000
      8       1.3845      0.00000
      9       1.9552      0.00000
     10       2.2775      0.00000
     11       2.2853      0.00000
     12       2.7225      0.00000
     13       2.7288      0.00000
     14       2.7558      0.00000
     15       2.8296      0.00000
     16       2.8775      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005  -0.009  -0.002
 -4.041  -6.881  -0.011  -0.019  -0.003
 -0.005  -0.011  -0.330   0.010   0.002
 -0.009  -0.019   0.010  -0.318   0.003
 -0.002  -0.003   0.002   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.214   0.369   0.059
 -0.392   0.052  -0.028  -0.049  -0.008
  0.214  -0.028   0.015   0.027   0.004
  0.369  -0.049   0.027   0.046   0.007
  0.059  -0.008   0.004   0.007   0.001


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


    CHARGE:  cpu time      0.1260: real time      0.1260
    FORLOC:  cpu time      0.0095: real time      0.0095
    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      0.1181: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.34945     2.35366    12.41040     1.38789     8.73974     2.39492
  Hartree     8.79621     9.27755    10.30680     0.13964     0.87930     0.24095
  E(xc)      -6.11580    -6.06685    -5.96219     0.01450     0.09133     0.02503
  Local     -16.41070   -19.45755   -25.97242    -0.89422    -5.63094    -1.54304
  n-local    -5.69634    -5.95375    -6.50380    -0.07622    -0.48004    -0.13155
  augment     0.29965     0.27735     0.22968    -0.00661    -0.04162    -0.01141
  Kinetic    21.46486    19.88058    16.49304    -0.46932    -2.95551    -0.80988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00183     0.32073     1.01125     0.09566     0.60225     0.16503
  in kB      -0.00294     0.51387     1.62021     0.15326     0.96491     0.26440
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.002       0.575       1.643       0.170       0.928       0.254

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.293E+01 0.107E+02 0.184E+02   -.399E+01 -.146E+02 -.252E+02   0.790E+00 0.288E+01 0.498E+01   -.414E-05 -.239E-04 -.444E-04
   -.293E+01 -.107E+02 -.184E+02   0.399E+01 0.146E+02 0.252E+02   -.790E+00 -.288E+01 -.498E+01   0.575E-05 0.230E-04 0.450E-04
 -----------------------------------------------------------------------------------------------
   -.164E-05 0.103E-05 -.925E-06   0.000E+00 0.000E+00 0.000E+00   -.697E-06 0.568E-06 -.284E-06   0.161E-05 -.895E-06 0.673E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95236      4.82614      4.69999        -0.276882     -1.010624     -1.743871
      5.04764      5.17386      5.30001         0.276881      1.010625      1.743871
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444711 eV

  energy  without entropy=       -6.72444711  energy(sigma->0) =       -6.72444711
 d Force = 0.5837315E-06[ 0.386E-03,-0.385E-03]  d Energy = 0.2951888E-05-0.237E-05
 d Force = 0.5703161E-05[ 0.557E-02,-0.555E-02]  d Ewald  = 0.5704322E-05-0.116E-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  =        -6.724447  see above
  kinetic energy EKIN   =         0.027496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.07 K)
  nose potential ES     =        -0.003214
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.002
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3242: real time      1.3260


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0753
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4120: real time      0.4122

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3517549E-05  (-0.8353571E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.38415E-04    rms(broyden)= 0.38306E-04
  rms(prec ) = 0.72288E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460092
  -Hartree energ DENC   =       -28.38078519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686267
  PAW double counting   =        26.92636678      -26.98593312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10924148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444299 eV

  energy without entropy =       -6.72444299  energy(sigma->0) =       -6.72444299


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.3898: real time      0.3899

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1056192E-05  (-0.1276232E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.23502E-04    rms(broyden)= 0.23493E-04
  rms(prec ) = 0.57072E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2304
  2.2304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460092
  -Hartree energ DENC   =       -28.38062208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683724
  PAW double counting   =        26.92584165      -26.98540646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938174
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444405 eV

  energy without entropy =       -6.72444405  energy(sigma->0) =       -6.72444405


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1072
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.3998: real time      0.4000

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2377185E-05  (-0.1188365E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.94766E-05    rms(broyden)= 0.94748E-05
  rms(prec ) = 0.35923E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9448
  1.4797  2.4100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460092
  -Hartree energ DENC   =       -28.38041116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680335
  PAW double counting   =        26.92515941      -26.98472206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956330
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444643 eV

  energy without entropy =       -6.72444643  energy(sigma->0) =       -6.72444643


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1134: real time      0.1135
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4080: real time      0.4081

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2499112E-05  (-0.2637933E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.72662E-05    rms(broyden)= 0.72660E-05
  rms(prec ) = 0.16289E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6114
  4.4894  1.0962  2.2485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460092
  -Hartree energ DENC   =       -28.38044078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680473
  PAW double counting   =        26.92524386      -26.98480682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953727
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444893 eV

  energy without entropy =       -6.72444893  energy(sigma->0) =       -6.72444893


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1710: real time      0.1710

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9770885E-06  (-0.2685695E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460092
  -Hartree energ DENC   =       -28.38050263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681268
  PAW double counting   =        26.92542304      -26.98498660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444990 eV

  energy without entropy =       -6.72444990  energy(sigma->0) =       -6.72444990


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3637     alpha+bet : -0.0552

 val. band max:      -10.5547418701   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1592022622   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3955396079
 Fermi energy:       -10.4752520105

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1592      0.00000
      3       0.5270      0.00000
      4       0.9789      0.00000
      5       0.9847      0.00000
      6       1.3730      0.00000
      7       1.3792      0.00000
      8       1.3916      0.00000
      9       1.9777      0.00000
     10       2.2943      0.00000
     11       2.2984      0.00000
     12       2.7230      0.00000
     13       2.7377      0.00000
     14       2.7657      0.00000
     15       2.8687      0.00000
     16       2.8802      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006  -0.009  -0.002
 -4.041  -6.881  -0.011  -0.019  -0.003
 -0.006  -0.011  -0.329   0.011   0.002
 -0.009  -0.019   0.011  -0.318   0.003
 -0.002  -0.003   0.002   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.222   0.364   0.061
 -0.392   0.052  -0.029  -0.048  -0.008
  0.222  -0.029   0.017   0.027   0.005
  0.364  -0.048   0.027   0.045   0.007
  0.061  -0.008   0.005   0.007   0.001


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


    CHARGE:  cpu time      0.1216: real time      0.1217
    FORLOC:  cpu time      0.0093: real time      0.0093
    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      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31955     2.75232    11.98183     1.49665     8.94651     2.45150
  Hartree     8.79924     9.31832    10.26291     0.15058     0.90010     0.24664
  E(xc)      -6.11552    -6.06274    -5.96669     0.01564     0.09348     0.02562
  Local     -16.43006   -19.71578   -25.69474    -0.96429    -5.76413    -1.57949
  n-local    -5.69796    -5.97553    -6.48033    -0.08220    -0.49139    -0.13466
  augment     0.29951     0.27547     0.23168    -0.00713    -0.04261    -0.01168
  Kinetic    21.45469    19.74620    16.63732    -0.50610    -3.02541    -0.82900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00009     0.34800     0.98173     0.10315     0.61656     0.16894
  in kB       0.00014     0.55756     1.57291     0.16527     0.98783     0.27067
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.005       0.617       1.597       0.182       0.950       0.260

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E+01 0.111E+02 0.182E+02   -.415E+01 -.151E+02 -.248E+02   0.821E+00 0.299E+01 0.491E+01   0.106E-05 0.363E-05 0.571E-05
   -.304E+01 -.111E+02 -.182E+02   0.415E+01 0.151E+02 0.248E+02   -.821E+00 -.299E+01 -.491E+01   -.100E-05 -.374E-05 -.579E-05
 -----------------------------------------------------------------------------------------------
   -.404E-07 0.116E-06 0.900E-07   0.000E+00 0.000E+00 0.000E+00   -.235E-07 0.493E-07 0.233E-07   0.527E-07 -.112E-06 -.782E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95053      4.81946      4.70427        -0.287524     -1.049538     -1.719076
      5.04947      5.18054      5.29573         0.287524      1.049538      1.719076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444990 eV

  energy  without entropy=       -6.72444990  energy(sigma->0) =       -6.72444990
 d Force = 0.5115169E-06[ 0.386E-03,-0.385E-03]  d Energy = 0.2796125E-05-0.228E-05
 d Force = 0.5417426E-05[ 0.557E-02,-0.556E-02]  d Ewald  = 0.5418497E-05-0.107E-08
 


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


    POTLOK:  cpu time      0.1559: real time      0.1559


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.027495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.06 K)
  nose potential ES     =        -0.003213
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700168 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0728: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.5020: real time      2.5044


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1080
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4163: real time      0.4164

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5501089E-05  (-0.6018207E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.18817E-04    rms(broyden)= 0.18600E-04
  rms(prec ) = 0.61828E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459583
  -Hartree energ DENC   =       -28.38042406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680615
  PAW double counting   =        26.92614684      -26.98570865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444343 eV

  energy without entropy =       -6.72444343  energy(sigma->0) =       -6.72444343


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.3870: real time      0.3871

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1128463E-05  (-0.6285074E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.14623E-04    rms(broyden)= 0.14608E-04
  rms(prec ) = 0.53903E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8015
  2.8015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459583
  -Hartree energ DENC   =       -28.38046203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681084
  PAW double counting   =        26.92629938      -26.98586181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951319
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444455 eV

  energy without entropy =       -6.72444455  energy(sigma->0) =       -6.72444455


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0496: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1047
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.3962: real time      0.3965

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4572645E-05  (-0.2893994E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.12534E-04    rms(broyden)= 0.12533E-04
  rms(prec ) = 0.21587E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9920
  1.3691  2.6149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459583
  -Hartree energ DENC   =       -28.38056939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682323
  PAW double counting   =        26.92677578      -26.98634036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444913 eV

  energy without entropy =       -6.72444913  energy(sigma->0) =       -6.72444913


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1697: real time      0.1699

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6114951E-06  (-0.6313208E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459583
  -Hartree energ DENC   =       -28.38049884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681283
  PAW double counting   =        26.92655154      -26.98611519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948234
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444974 eV

  energy without entropy =       -6.72444974  energy(sigma->0) =       -6.72444974


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




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

 val. band max:      -10.5547411680   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1610348990   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3937062689
 Fermi energy:       -10.4752881259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1610      0.00000
      3       0.5269      0.00000
      4       0.9791      0.00000
      5       0.9842      0.00000
      6       1.3697      0.00000
      7       1.3759      0.00000
      8       1.3882      0.00000
      9       1.9842      0.00000
     10       2.2824      0.00000
     11       2.2962      0.00000
     12       2.7279      0.00000
     13       2.7364      0.00000
     14       2.7644      0.00000
     15       2.8609      0.00000
     16       2.8739      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006  -0.009  -0.002
 -4.041  -6.881  -0.012  -0.018  -0.003
 -0.006  -0.012  -0.329   0.011   0.002
 -0.009  -0.018   0.011  -0.319   0.003
 -0.002  -0.003   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.230   0.358   0.063
 -0.392   0.052  -0.030  -0.047  -0.008
  0.230  -0.030   0.018   0.028   0.005
  0.358  -0.047   0.028   0.043   0.008
  0.063  -0.008   0.005   0.008   0.001


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


    CHARGE:  cpu time      0.1355: real time      0.1355
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.28899     3.15975    11.54383     1.60780     9.13386     2.50275
  Hartree     8.80237     9.36001    10.21808     0.16176     0.91895     0.25180
  E(xc)      -6.11521    -6.05850    -5.97125     0.01680     0.09544     0.02615
  Local     -16.44986   -19.97972   -25.41099    -1.03590    -5.88483    -1.61251
  n-local    -5.69964    -5.99782    -6.45637    -0.08830    -0.50167    -0.13747
  augment     0.29937     0.27354     0.23374    -0.00766    -0.04350    -0.01192
  Kinetic    21.44439    19.60897    16.78484    -0.54368    -3.08876    -0.84633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00218     0.37599     0.95162     0.11081     0.62948     0.17247
  in kB       0.00350     0.60240     1.52467     0.17755     1.00854     0.27633
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.008       0.660       1.551       0.193       0.970       0.266

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.315E+01 0.115E+02 0.179E+02   -.430E+01 -.157E+02 -.244E+02   0.851E+00 0.310E+01 0.483E+01   0.226E-05 0.856E-05 0.357E-05
   -.315E+01 -.115E+02 -.179E+02   0.430E+01 0.157E+02 0.244E+02   -.851E+00 -.310E+01 -.483E+01   -.227E-05 -.884E-05 -.367E-05
 -----------------------------------------------------------------------------------------------
   -.331E-07 0.568E-06 0.145E-06   0.000E+00 0.000E+00 0.000E+00   -.374E-07 0.151E-06 -.561E-07   -.528E-08 -.282E-06 -.104E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94873      4.81287      4.70870        -0.297995     -1.087792     -1.693301
      5.05127      5.18713      5.29130         0.297995      1.087792      1.693301
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444974 eV

  energy  without entropy=       -6.72444974  energy(sigma->0) =       -6.72444974
 d Force = 0.2475464E-06[ 0.385E-03,-0.385E-03]  d Energy =-0.1655737E-06 0.413E-06
 d Force = 0.5086718E-05[ 0.556E-02,-0.555E-02]  d Ewald  = 0.5087694E-05-0.976E-09
 


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


    POTLOK:  cpu time      0.1534: real time      0.1536


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.027464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.71 K)
  nose potential ES     =        -0.003184
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700167 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.1008: real time      2.1034


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0734
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1057: real time      0.1057
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4157: real time      0.4158

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1173598E-05  (-0.8118010E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.84073E-05    rms(broyden)= 0.78353E-05
  rms(prec ) = 0.21332E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459111
  -Hartree energ DENC   =       -28.38040171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680206
  PAW double counting   =        26.92814420      -26.98770728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444795 eV

  energy without entropy =       -6.72444795  energy(sigma->0) =       -6.72444795


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    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      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5816907E-06  (-0.5279922E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459111
  -Hartree energ DENC   =       -28.38040362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680153
  PAW double counting   =        26.92814506      -26.98770810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444853 eV

  energy without entropy =       -6.72444853  energy(sigma->0) =       -6.72444853


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3767     alpha+bet : -0.0552

 val. band max:      -10.5547804766   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702069987   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3845734778
 Fermi energy:       -10.4752748761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1702      0.00000
      3       0.5271      0.00000
      4       0.9729      0.00000
      5       0.9789      0.00000
      6       1.3372      0.00000
      7       1.3760      0.00000
      8       1.3866      0.00000
      9       1.9653      0.00000
     10       2.2730      0.00000
     11       2.2844      0.00000
     12       2.7245      0.00000
     13       2.7284      0.00000
     14       2.7557      0.00000
     15       2.8290      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
 -2.344  -4.041  -0.006  -0.009  -0.002
 -4.041  -6.881  -0.012  -0.018  -0.003
 -0.006  -0.012  -0.328   0.011   0.002
 -0.009  -0.018   0.011  -0.319   0.003
 -0.002  -0.003   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.238   0.353   0.065
 -0.392   0.052  -0.032  -0.047  -0.009
  0.238  -0.032   0.019   0.028   0.005
  0.353  -0.047   0.028   0.042   0.008
  0.065  -0.009   0.005   0.008   0.001


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


    CHARGE:  cpu time      0.1291: real time      0.1291
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.25786     3.57485    11.09760     1.72102     9.30130     2.54855
  Hartree     8.80556     9.40250    10.17242     0.17316     0.93579     0.25641
  E(xc)      -6.11487    -6.05417    -5.97588     0.01798     0.09719     0.02663
  Local     -16.47003   -20.24862   -25.12193    -1.10885    -5.99272    -1.64201
  n-local    -5.70135    -6.02052    -6.43197    -0.09453    -0.51087    -0.13999
  augment     0.29924     0.27156     0.23584    -0.00820    -0.04429    -0.01214
  Kinetic    21.43392    19.46917    16.93516    -0.58196    -3.14539    -0.86182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00436     0.40451     0.92099     0.11862     0.64101     0.17563
  in kB       0.00698     0.64810     1.47560     0.19005     1.02701     0.28139
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.011       0.704       1.504       0.205       0.988       0.271

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.326E+01 0.119E+02 0.176E+02   -.445E+01 -.162E+02 -.240E+02   0.880E+00 0.321E+01 0.476E+01   0.343E-06 -.376E-05 -.780E-05
   -.326E+01 -.119E+02 -.176E+02   0.445E+01 0.162E+02 0.240E+02   -.880E+00 -.321E+01 -.476E+01   0.822E-07 0.377E-05 0.914E-05
 -----------------------------------------------------------------------------------------------
   -.588E-06 0.252E-06 -.157E-05   0.000E+00 0.000E+00 0.000E+00   -.195E-06 0.256E-06 -.305E-06   0.425E-06 0.101E-07 0.134E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94695      4.80639      4.71329        -0.308308     -1.125416     -1.666594
      5.05305      5.19361      5.28671         0.308308      1.125416      1.666593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444853 eV

  energy  without entropy=       -6.72444853  energy(sigma->0) =       -6.72444853
 d Force =-0.1990656E-06[ 0.384E-03,-0.385E-03]  d Energy =-0.1203402E-05 0.100E-05
 d Force = 0.4714685E-05[ 0.556E-02,-0.555E-02]  d Ewald  = 0.4715546E-05-0.861E-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  =        -6.724449  see above
  kinetic energy EKIN   =         0.027405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.03 K)
  nose potential ES     =        -0.003129
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3100: real time      1.3117


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4170: real time      0.4172

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9808080E-06  (-0.8652780E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10573E-04    rms(broyden)= 0.10037E-04
  rms(prec ) = 0.30282E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458681
  -Hartree energ DENC   =       -28.38049636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681615
  PAW double counting   =        26.93076505      -26.99032860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947644
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444697 eV

  energy without entropy =       -6.72444697  energy(sigma->0) =       -6.72444697


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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
    --------------------------------------------
      LOOP:  cpu time      0.1712: real time      0.1713

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4510438E-06  (-0.9895896E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458681
  -Hartree energ DENC   =       -28.38049097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681473
  PAW double counting   =        26.93069456      -26.99025795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948103
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444742 eV

  energy without entropy =       -6.72444742  energy(sigma->0) =       -6.72444742


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3761     alpha+bet : -0.0552

 val. band max:      -10.5547405129   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1701185863   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3846219266
 Fermi energy:       -10.4752573674

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1701      0.00000
      3       0.5273      0.00000
      4       0.9734      0.00000
      5       0.9802      0.00000
      6       1.3383      0.00000
      7       1.3760      0.00000
      8       1.3865      0.00000
      9       1.9605      0.00000
     10       2.2766      0.00000
     11       2.2864      0.00000
     12       2.7240      0.00000
     13       2.7303      0.00000
     14       2.7562      0.00000
     15       2.8325      0.00000
     16       2.8790      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006  -0.009  -0.002
 -4.041  -6.881  -0.013  -0.018  -0.003
 -0.006  -0.013  -0.328   0.011   0.002
 -0.009  -0.018   0.011  -0.320   0.003
 -0.002  -0.003   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.246   0.347   0.067
 -0.392   0.052  -0.033  -0.046  -0.009
  0.246  -0.033   0.020   0.029   0.006
  0.347  -0.046   0.029   0.041   0.008
  0.067  -0.009   0.006   0.008   0.002


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


    CHARGE:  cpu time      0.1291: real time      0.1291
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1206: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.22624     3.99646    10.64436     1.83602     9.44846     2.58878
  Hartree     8.80879     9.44565    10.12602     0.18473     0.95060     0.26046
  E(xc)      -6.11455    -6.04980    -5.98060     0.01918     0.09873     0.02705
  Local     -16.49051   -20.52175   -24.82831    -1.18294    -6.08752    -1.66793
  n-local    -5.70307    -6.04358    -6.40717    -0.10084    -0.51894    -0.14220
  augment     0.29910     0.26954     0.23797    -0.00875    -0.04500    -0.01233
  Kinetic    21.42325    19.32712    17.08783    -0.62085    -3.19514    -0.87542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00650     0.43340     0.88986     0.12654     0.65118     0.17841
  in kB       0.01042     0.69439     1.42572     0.20274     1.04330     0.28585
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.014       0.748       1.456       0.217       1.003       0.275

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.337E+01 0.123E+02 0.173E+02   -.459E+01 -.168E+02 -.236E+02   0.909E+00 0.332E+01 0.468E+01   0.833E-06 -.935E-06 0.125E-04
   -.337E+01 -.123E+02 -.173E+02   0.459E+01 0.168E+02 0.236E+02   -.909E+00 -.332E+01 -.468E+01   -.993E-06 0.306E-06 -.142E-04
 -----------------------------------------------------------------------------------------------
   0.305E-06 0.973E-06 0.191E-05   0.000E+00 0.000E+00 0.000E+00   0.463E-07 0.935E-07 0.296E-06   -.159E-06 -.629E-06 -.164E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94521      4.80002      4.71803        -0.318460     -1.162429     -1.639042
      5.05479      5.19998      5.28197         0.318460      1.162430      1.639043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444742 eV

  energy  without entropy=       -6.72444742  energy(sigma->0) =       -6.72444742
 d Force =-0.2470273E-06[ 0.384E-03,-0.384E-03]  d Energy =-0.1111455E-05 0.864E-06
 d Force = 0.4305680E-05[ 0.554E-02,-0.553E-02]  d Ewald  = 0.4306427E-05-0.747E-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  =        -6.724447  see above
  kinetic energy EKIN   =         0.027320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.03 K)
  nose potential ES     =        -0.003048
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0727: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3176: real time      1.3193


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4130: real time      0.4131

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7013663E-06  (-0.6708530E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.25817E-04    rms(broyden)= 0.25623E-04
  rms(prec ) = 0.33931E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458294
  -Hartree energ DENC   =       -28.38029865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678313
  PAW double counting   =        26.93242723      -26.99198804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444767 eV

  energy without entropy =       -6.72444767  energy(sigma->0) =       -6.72444767


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4988563E-06  (-0.1698925E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458294
  -Hartree energ DENC   =       -28.38039933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679790
  PAW double counting   =        26.93286413      -26.99242602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955422
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444817 eV

  energy without entropy =       -6.72444817  energy(sigma->0) =       -6.72444817


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3752     alpha+bet : -0.0552

 val. band max:      -10.5547771118   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686668063   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3861103055
 Fermi energy:       -10.4752938053

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1687      0.00000
      3       0.5245      0.00000
      4       0.9758      0.00000
      5       0.9854      0.00000
      6       1.3454      0.00000
      7       1.3779      0.00000
      8       1.3813      0.00000
      9       1.9560      0.00000
     10       2.2786      0.00000
     11       2.2837      0.00000
     12       2.7093      0.00000
     13       2.7365      0.00000
     14       2.7669      0.00000
     15       2.8336      0.00000
     16       2.8790      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007  -0.009  -0.002
 -4.041  -6.881  -0.013  -0.018  -0.004
 -0.007  -0.013  -0.327   0.011   0.002
 -0.009  -0.018   0.011  -0.321   0.003
 -0.002  -0.004   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.254   0.341   0.070
 -0.392   0.052  -0.034  -0.045  -0.009
  0.254  -0.034   0.022   0.029   0.006
  0.341  -0.045   0.029   0.039   0.008
  0.070  -0.009   0.006   0.008   0.002


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


    CHARGE:  cpu time      0.1253: real time      0.1254
    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      0.1123
    FORHAR:  cpu time      0.0157: real time      0.0158
    MIXING:  cpu time      0.1187: real time      0.1187
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.19423     4.42347    10.18534     1.95248     9.57504     2.62337
  Hartree     8.81208     9.48938    10.07905     0.19645     0.96333     0.26394
  E(xc)      -6.11420    -6.04533    -5.98537     0.02040     0.10005     0.02741
  Local     -16.51126   -20.79839   -24.53096    -1.25799    -6.16909    -1.69023
  n-local    -5.70484    -6.06694    -6.38207    -0.10724    -0.52589    -0.14410
  augment     0.29896     0.26749     0.24014    -0.00931    -0.04560    -0.01249
  Kinetic    21.41252    19.18331    17.24252    -0.66025    -3.23796    -0.88712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00877     0.46272     0.85840     0.13454     0.65989     0.18079
  in kB       0.01406     0.74136     1.37531     0.21556     1.05726     0.28966
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.018       0.793       1.407       0.230       1.017       0.279

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.347E+01 0.127E+02 0.170E+02   -.474E+01 -.173E+02 -.232E+02   0.937E+00 0.342E+01 0.460E+01   -.398E-05 -.131E-04 -.204E-04
   -.347E+01 -.127E+02 -.170E+02   0.474E+01 0.173E+02 0.232E+02   -.937E+00 -.342E+01 -.460E+01   0.485E-05 0.160E-04 0.264E-04
 -----------------------------------------------------------------------------------------------
   -.114E-05 -.407E-05 -.763E-05   0.000E+00 0.000E+00 0.000E+00   -.754E-07 -.135E-06 -.127E-05   0.874E-06 0.297E-05 0.607E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94350      4.79377      4.72291        -0.328390     -1.198702     -1.610623
      5.05650      5.20623      5.27709         0.328389      1.198700      1.610620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444817 eV

  energy  without entropy=       -6.72444817  energy(sigma->0) =       -6.72444817
 d Force =-0.2233283E-06[ 0.382E-03,-0.383E-03]  d Energy = 0.7491788E-06-0.973E-06
 d Force = 0.3864488E-05[ 0.552E-02,-0.551E-02]  d Ewald  = 0.3865107E-05-0.619E-09
 


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


    POTLOK:  cpu time      0.1530: real time      0.1532


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.027209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.74 K)
  nose potential ES     =        -0.002943
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3133: real time      1.3152


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0742
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4218: real time      0.4219

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6785454E-06  (-0.7438906E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.34991E-04    rms(broyden)= 0.34868E-04
  rms(prec ) = 0.48887E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457954
  -Hartree energ DENC   =       -28.38071801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684570
  PAW double counting   =        26.93711403      -26.99667921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10927548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444699 eV

  energy without entropy =       -6.72444699  energy(sigma->0) =       -6.72444699


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1641: real time      0.1643

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4922959E-06  (-0.2260976E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457954
  -Hartree energ DENC   =       -28.38053512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681877
  PAW double counting   =        26.93657072      -26.99613442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444749 eV

  energy without entropy =       -6.72444749  energy(sigma->0) =       -6.72444749


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3779     alpha+bet : -0.0552

 val. band max:      -10.5547167093   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716020879   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3831146213
 Fermi energy:       -10.4752929219

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1716      0.00000
      3       0.5239      0.00000
      4       0.9746      0.00000
      5       0.9840      0.00000
      6       1.3431      0.00000
      7       1.3718      0.00000
      8       1.3793      0.00000
      9       1.9583      0.00000
     10       2.2734      0.00000
     11       2.2796      0.00000
     12       2.7109      0.00000
     13       2.7357      0.00000
     14       2.7622      0.00000
     15       2.8328      0.00000
     16       2.8690      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007  -0.009  -0.002
 -4.041  -6.881  -0.013  -0.017  -0.004
 -0.007  -0.013  -0.327   0.012   0.002
 -0.009  -0.017   0.012  -0.321   0.003
 -0.002  -0.004   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.261   0.335   0.072
 -0.392   0.052  -0.035  -0.044  -0.009
  0.261  -0.035   0.023   0.029   0.006
  0.335  -0.044   0.029   0.038   0.008
  0.072  -0.009   0.006   0.008   0.002


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


    CHARGE:  cpu time      0.1257: real time      0.1257
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1178: real time      0.1178
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.16189     4.85471     9.72176     2.07010     9.68084     2.65227
  Hartree     8.81536     9.53347    10.03159     0.20828     0.97397     0.26684
  E(xc)      -6.11389    -6.04087    -5.99021     0.02163     0.10115     0.02771
  Local     -16.53219   -21.07771   -24.23062    -1.33376    -6.23723    -1.70884
  n-local    -5.70659    -6.09051    -6.35669    -0.11370    -0.53170    -0.14568
  augment     0.29881     0.26543     0.24234    -0.00986    -0.04610    -0.01263
  Kinetic    21.40153    19.03800    17.39856    -0.70002    -3.27371    -0.89688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01088     0.49227     0.82648     0.14267     0.66723     0.18279
  in kB       0.01742     0.78870     1.32416     0.22858     1.06902     0.29286
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.021       0.839       1.358       0.242       1.028       0.282

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.357E+01 0.130E+02 0.167E+02   -.488E+01 -.178E+02 -.228E+02   0.965E+00 0.352E+01 0.451E+01   0.192E-05 0.125E-04 0.956E-05
   -.357E+01 -.130E+02 -.167E+02   0.488E+01 0.178E+02 0.228E+02   -.965E+00 -.352E+01 -.451E+01   -.328E-05 -.165E-04 -.171E-04
 -----------------------------------------------------------------------------------------------
   0.159E-05 0.538E-05 0.946E-05   0.000E+00 0.000E+00 0.000E+00   0.150E-06 0.335E-06 0.125E-05   -.135E-05 -.396E-05 -.758E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94182      4.78765      4.72793        -0.338135     -1.234401     -1.581482
      5.05818      5.21235      5.27207         0.338136      1.234403      1.581485
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444749 eV

  energy  without entropy=       -6.72444749  energy(sigma->0) =       -6.72444749
 d Force = 0.2134411E-06[ 0.381E-03,-0.381E-03]  d Energy =-0.6851057E-06 0.899E-06
 d Force = 0.3396134E-05[ 0.549E-02,-0.549E-02]  d Ewald  = 0.3396619E-05-0.485E-09
 


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


    POTLOK:  cpu time      0.1526: real time      0.1526


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.027075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.19 K)
  nose potential ES     =        -0.002815
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3082: real time      1.3100


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1143: real time      0.1143
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4209: real time      0.4212

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1549683E-06  (-0.7279057E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.23078E-04    rms(broyden)= 0.22840E-04
  rms(prec ) = 0.42169E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457664
  -Hartree energ DENC   =       -28.38037904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679787
  PAW double counting   =        26.93892665      -26.99848895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444715 eV

  energy without entropy =       -6.72444715  energy(sigma->0) =       -6.72444715


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0425: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1643: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4452261E-06  (-0.1397428E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457664
  -Hartree energ DENC   =       -28.38042421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680414
  PAW double counting   =        26.93897008      -26.99853268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952800
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444760 eV

  energy without entropy =       -6.72444760  energy(sigma->0) =       -6.72444760


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.5547639977   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712167669   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3835472308
 Fermi energy:       -10.4753674264

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1712      0.00000
      3       0.5244      0.00000
      4       0.9748      0.00000
      5       0.9827      0.00000
      6       1.3490      0.00000
      7       1.3676      0.00000
      8       1.3798      0.00000
      9       1.9667      0.00000
     10       2.2720      0.00000
     11       2.2814      0.00000
     12       2.7167      0.00000
     13       2.7349      0.00000
     14       2.7595      0.00000
     15       2.8382      0.00000
     16       2.8644      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007  -0.008  -0.002
 -4.041  -6.881  -0.014  -0.017  -0.004
 -0.007  -0.014  -0.326   0.012   0.003
 -0.008  -0.017   0.012  -0.322   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.269   0.328   0.074
 -0.392   0.052  -0.036  -0.043  -0.010
  0.269  -0.036   0.024   0.030   0.007
  0.328  -0.043   0.030   0.036   0.008
  0.074  -0.010   0.007   0.008   0.002


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


    CHARGE:  cpu time      0.1238: real time      0.1238
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    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      -2.12933     5.28907     9.25484     2.18855     9.76574     2.67545
  Hartree     8.81871     9.57794     9.98383     0.22019     0.98252     0.26918
  E(xc)      -6.11353    -6.03634    -5.99505     0.02287     0.10204     0.02795
  Local     -16.55330   -21.35910   -23.92818    -1.41008    -6.29194    -1.72377
  n-local    -5.70839    -6.11427    -6.33117    -0.12021    -0.53636    -0.14696
  augment     0.29865     0.26338     0.24457    -0.01042    -0.04651    -0.01274
  Kinetic    21.39063    18.89177    17.55586    -0.74007    -3.30243    -0.90472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01318     0.52219     0.79445     0.15083     0.67305     0.18438
  in kB       0.02112     0.83663     1.27285     0.24166     1.07835     0.29541
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.025       0.884       1.308       0.255       1.037       0.284

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.368E+01 0.134E+02 0.164E+02   -.502E+01 -.183E+02 -.224E+02   0.992E+00 0.362E+01 0.443E+01   -.287E-05 -.487E-05 -.130E-04
   -.368E+01 -.134E+02 -.164E+02   0.502E+01 0.183E+02 0.224E+02   -.992E+00 -.362E+01 -.443E+01   0.310E-05 0.492E-05 0.146E-04
 -----------------------------------------------------------------------------------------------
   -.198E-06 -.885E-06 -.156E-05   0.000E+00 0.000E+00 0.000E+00   0.199E-07 -.212E-06 -.162E-06   0.232E-06 0.553E-07 0.160E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94018      4.78166      4.73308        -0.347639     -1.269262     -1.551521
      5.05982      5.21834      5.26692         0.347639      1.269260      1.551521
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444760 eV

  energy  without entropy=       -6.72444760  energy(sigma->0) =       -6.72444760
 d Force = 0.8751560E-06[ 0.380E-03,-0.378E-03]  d Energy = 0.1078985E-06 0.767E-06
 d Force = 0.2905975E-05[ 0.546E-02,-0.546E-02]  d Ewald  = 0.2906324E-05-0.349E-09
 


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


    POTLOK:  cpu time      0.1539: real time      0.1539


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.026922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.41 K)
  nose potential ES     =        -0.002668
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 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=-0.992
    WAVPRE:  cpu time      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3052: real time      1.3074


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1111
    MIXING:  cpu time      0.1169: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time      0.4177: real time      0.4178

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2415137E-05  (-0.8364345E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.28487E-04    rms(broyden)= 0.28308E-04
  rms(prec ) = 0.33365E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457424
  -Hartree energ DENC   =       -28.38052455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681936
  PAW double counting   =        26.94089031      -27.00045350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944185
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444957 eV

  energy without entropy =       -6.72444957  energy(sigma->0) =       -6.72444957


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4004919E-06  (-0.1907132E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457424
  -Hartree energ DENC   =       -28.38049376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681421
  PAW double counting   =        26.94096736      -27.00053038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946806
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444997 eV

  energy without entropy =       -6.72444997  energy(sigma->0) =       -6.72444997


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3687     alpha+bet : -0.0552

 val. band max:      -10.5547340325   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632708194   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3914632131
 Fermi energy:       -10.4751796468

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1633      0.00000
      3       0.5279      0.00000
      4       0.9738      0.00000
      5       0.9823      0.00000
      6       1.3441      0.00000
      7       1.3844      0.00000
      8       1.3996      0.00000
      9       1.9864      0.00000
     10       2.2721      0.00000
     11       2.2925      0.00000
     12       2.7284      0.00000
     13       2.7326      0.00000
     14       2.7568      0.00000
     15       2.8430      0.00000
     16       2.8911      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007  -0.008  -0.002
 -4.041  -6.881  -0.014  -0.017  -0.004
 -0.007  -0.014  -0.326   0.012   0.003
 -0.008  -0.017   0.012  -0.322   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.276   0.322   0.076
 -0.392   0.052  -0.036  -0.043  -0.010
  0.276  -0.036   0.026   0.030   0.007
  0.322  -0.043   0.030   0.035   0.008
  0.076  -0.010   0.007   0.008   0.002


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


    CHARGE:  cpu time      0.1254: real time      0.1260
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1214: real time      0.1215
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09663     5.72543     8.78576     2.30754     9.82971     2.69288
  Hartree     8.82205     9.62260     9.93581     0.23216     0.98896     0.27093
  E(xc)      -6.11320    -6.03179    -5.99996     0.02411     0.10271     0.02814
  Local     -16.57448   -21.64178   -23.62429    -1.48674    -6.33315    -1.73501
  n-local    -5.71018    -6.13813    -6.30550    -0.12675    -0.53987    -0.14791
  augment     0.29848     0.26131     0.24682    -0.01099    -0.04681    -0.01282
  Kinetic    21.37958    18.74473    17.71387    -0.78031    -3.32407    -0.91062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01537     0.55211     0.76227     0.15904     0.67748     0.18559
  in kB       0.02463     0.88458     1.22129     0.25481     1.08544     0.29734
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.028       0.930       1.258       0.267       1.044       0.286

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.377E+01 0.138E+02 0.161E+02   -.515E+01 -.188E+02 -.219E+02   0.102E+01 0.372E+01 0.434E+01   0.290E-05 0.952E-05 0.185E-05
   -.377E+01 -.138E+02 -.161E+02   0.515E+01 0.188E+02 0.219E+02   -.102E+01 -.372E+01 -.434E+01   -.288E-05 -.906E-05 -.188E-05
 -----------------------------------------------------------------------------------------------
   -.156E-06 0.658E-07 -.259E-07   0.000E+00 0.000E+00 0.000E+00   -.663E-07 0.165E-06 0.357E-07   0.230E-07 0.462E-06 -.347E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93858      4.77579      4.73835        -0.356930     -1.303348     -1.520929
      5.06142      5.22421      5.26165         0.356930      1.303348      1.520929
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444997 eV

  energy  without entropy=       -6.72444997  energy(sigma->0) =       -6.72444997
 d Force = 0.7347625E-06[ 0.377E-03,-0.375E-03]  d Energy = 0.2370403E-05-0.164E-05
 d Force = 0.2399294E-05[ 0.543E-02,-0.543E-02]  d Ewald  = 0.2399508E-05-0.214E-09
 


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


    POTLOK:  cpu time      0.1532: real time      0.1533


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.026751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.43 K)
  nose potential ES     =        -0.002502
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 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      0.0733: real time      0.0735
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3134: real time      1.3159


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.1172: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4153: real time      0.4154

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7914811E-06  (-0.9973028E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448726 magnetization 

 Broyden mixing:
  rms(total) = 0.32790E-04    rms(broyden)= 0.32672E-04
  rms(prec ) = 0.46978E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457236
  -Hartree energ DENC   =       -28.38037545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679871
  PAW double counting   =        26.94259237      -27.00215437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956882
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444877 eV

  energy without entropy =       -6.72444877  energy(sigma->0) =       -6.72444877


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1709

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5342595E-06  (-0.3378664E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457236
  -Hartree energ DENC   =       -28.38054395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682281
  PAW double counting   =        26.94279173      -27.00235484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942384
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444931 eV

  energy without entropy =       -6.72444931  energy(sigma->0) =       -6.72444931


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.5547119201   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693627853   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3853491348
 Fermi energy:       -10.4752121453

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1694      0.00000
      3       0.5274      0.00000
      4       0.9726      0.00000
      5       0.9808      0.00000
      6       1.3367      0.00000
      7       1.3791      0.00000
      8       1.3888      0.00000
      9       1.9674      0.00000
     10       2.2702      0.00000
     11       2.2867      0.00000
     12       2.7265      0.00000
     13       2.7281      0.00000
     14       2.7555      0.00000
     15       2.8319      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
 -2.344  -4.041  -0.007  -0.008  -0.002
 -4.041  -6.881  -0.015  -0.016  -0.004
 -0.007  -0.015  -0.325   0.012   0.003
 -0.008  -0.016   0.012  -0.323   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.283   0.315   0.078
 -0.392   0.052  -0.037  -0.042  -0.010
  0.283  -0.037   0.027   0.030   0.007
  0.315  -0.042   0.030   0.034   0.008
  0.078  -0.010   0.007   0.008   0.002


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


    CHARGE:  cpu time      0.1241: real time      0.1241
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1212: 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      -2.06386     6.16273     8.31570     2.42677     9.87279     2.70458
  Hartree     8.82541     9.66735     9.88770     0.24416     0.99329     0.27211
  E(xc)      -6.11287    -6.02726    -6.00485     0.02536     0.10316     0.02826
  Local     -16.59571   -21.92506   -23.31978    -1.56356    -6.36091    -1.74255
  n-local    -5.71197    -6.16205    -6.27979    -0.13329    -0.54224    -0.14855
  augment     0.29833     0.25924     0.24908    -0.01156    -0.04701    -0.01288
  Kinetic    21.36854    18.59743    17.87221    -0.82062    -3.33863    -0.91457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01761     0.58213     0.73002     0.16726     0.68045     0.18639
  in kB       0.02821     0.93267     1.16962     0.26798     1.09021     0.29864
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.031       0.976       1.208       0.280       1.049       0.287

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.387E+01 0.141E+02 0.157E+02   -.528E+01 -.193E+02 -.215E+02   0.104E+01 0.381E+01 0.425E+01   0.366E-05 0.930E-05 0.176E-04
   -.387E+01 -.141E+02 -.157E+02   0.528E+01 0.193E+02 0.215E+02   -.104E+01 -.381E+01 -.425E+01   -.419E-05 -.888E-05 -.157E-04
 -----------------------------------------------------------------------------------------------
   0.833E-07 -.106E-05 -.196E-05   0.000E+00 0.000E+00 0.000E+00   0.131E-06 0.586E-08 -.369E-06   -.529E-06 0.427E-06 0.184E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93701      4.77007      4.74375        -0.366023     -1.336661     -1.489573
      5.06299      5.22993      5.25625         0.366022      1.336660      1.489572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444931 eV

  energy  without entropy=       -6.72444931  energy(sigma->0) =       -6.72444931
 d Force = 0.5971237E-06[ 0.375E-03,-0.373E-03]  d Energy =-0.6577134E-06 0.125E-05
 d Force = 0.1881442E-05[ 0.539E-02,-0.539E-02]  d Ewald  = 0.1881516E-05-0.733E-10
 


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


    POTLOK:  cpu time      0.1519: real time      0.1519


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.026566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.28 K)
  nose potential ES     =        -0.002322
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 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      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3103: real time      1.3124


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1115
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4205: real time      0.4207

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3259828E-05  (-0.1040195E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.38252E-04    rms(broyden)= 0.38112E-04
  rms(prec ) = 0.67951E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457099
  -Hartree energ DENC   =       -28.38065592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684204
  PAW double counting   =        26.94344674      -27.00301047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10932534
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444551 eV

  energy without entropy =       -6.72444551  energy(sigma->0) =       -6.72444551


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0658: real time      0.0658
     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      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9976275E-06  (-0.1784389E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457099
  -Hartree energ DENC   =       -28.38047468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681453
  PAW double counting   =        26.94301775      -27.00258041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948112
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444651 eV

  energy without entropy =       -6.72444651  energy(sigma->0) =       -6.72444651


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.5547405603   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740594074   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3806811529
 Fermi energy:       -10.4752907206

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1741      0.00000
      3       0.5269      0.00000
      4       0.9719      0.00000
      5       0.9806      0.00000
      6       1.3358      0.00000
      7       1.3672      0.00000
      8       1.3843      0.00000
      9       1.9562      0.00000
     10       2.2674      0.00000
     11       2.2813      0.00000
     12       2.7204      0.00000
     13       2.7303      0.00000
     14       2.7549      0.00000
     15       2.8285      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
 -2.344  -4.041  -0.007  -0.008  -0.002
 -4.041  -6.881  -0.015  -0.016  -0.004
 -0.007  -0.015  -0.325   0.012   0.003
 -0.008  -0.016   0.012  -0.323   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.290   0.309   0.079
 -0.392   0.052  -0.038  -0.041  -0.011
  0.290  -0.038   0.028   0.030   0.008
  0.309  -0.041   0.030   0.032   0.008
  0.079  -0.011   0.008   0.008   0.002


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


    CHARGE:  cpu time      0.1209: real time      0.1209
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.03111     6.59990     7.84578     2.54595     9.89510     2.71058
  Hartree     8.82876     9.71210     9.83961     0.25615     0.99553     0.27271
  E(xc)      -6.11252    -6.02271    -6.00973     0.02660     0.10339     0.02832
  Local     -16.61693   -22.20827   -23.01536    -1.64034    -6.37528    -1.74641
  n-local    -5.71377    -6.18596    -6.25410    -0.13984    -0.54346    -0.14888
  augment     0.29818     0.25719     0.25134    -0.01212    -0.04713    -0.01291
  Kinetic    21.35752    18.45017    18.03052    -0.86092    -3.34617    -0.91660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01987     0.61217     0.69781     0.17548     0.68199     0.18681
  in kB       0.03184     0.98081     1.11802     0.28114     1.09268     0.29931
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.035       1.022       1.158       0.292       1.052       0.288

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.396E+01 0.145E+02 0.154E+02   -.541E+01 -.197E+02 -.210E+02   0.107E+01 0.391E+01 0.416E+01   -.607E-06 -.967E-05 0.129E-04
   -.396E+01 -.145E+02 -.154E+02   0.541E+01 0.197E+02 0.210E+02   -.107E+01 -.391E+01 -.416E+01   -.609E-06 0.805E-05 -.131E-04
 -----------------------------------------------------------------------------------------------
   0.135E-05 0.154E-05 0.635E-07   0.000E+00 0.000E+00 0.000E+00   0.493E-06 0.289E-06 -.298E-06   -.122E-05 -.162E-05 -.234E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93549      4.76449      4.74926        -0.374896     -1.369125     -1.457586
      5.06451      5.23551      5.25074         0.374897      1.369125      1.457586
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444651 eV

  energy  without entropy=       -6.72444651  energy(sigma->0) =       -6.72444651
 d Force = 0.6084099E-06[ 0.372E-03,-0.370E-03]  d Energy =-0.2796460E-05 0.340E-05
 d Force = 0.1357600E-05[ 0.536E-02,-0.535E-02]  d Ewald  = 0.1367482E-05-0.988E-08
 


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


    POTLOK:  cpu time      0.1544: real time      0.1544


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.026370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.01 K)
  nose potential ES     =        -0.002130
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 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      0.0743: real time      0.0744
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3071: real time      1.3090


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1038: real time      0.1038
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4173: real time      0.4174

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6868805E-07  (-0.8144484E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.16002E-04    rms(broyden)= 0.15709E-04
  rms(prec ) = 0.54527E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457016
  -Hartree energ DENC   =       -28.38033665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679430
  PAW double counting   =        26.94240377      -27.00196566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444545 eV

  energy without entropy =       -6.72444545  energy(sigma->0) =       -6.72444545


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1640: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9298495E-06  (-0.7809291E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457016
  -Hartree energ DENC   =       -28.38040294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680349
  PAW double counting   =        26.94264745      -27.00220977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954119
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444637 eV

  energy without entropy =       -6.72444637  energy(sigma->0) =       -6.72444637


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3796     alpha+bet : -0.0552

 val. band max:      -10.5547705973   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739696304   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3808009669
 Fermi energy:       -10.4753458581

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1740      0.00000
      3       0.5255      0.00000
      4       0.9733      0.00000
      5       0.9827      0.00000
      6       1.3433      0.00000
      7       1.3608      0.00000
      8       1.3828      0.00000
      9       1.9527      0.00000
     10       2.2723      0.00000
     11       2.2819      0.00000
     12       2.7145      0.00000
     13       2.7345      0.00000
     14       2.7588      0.00000
     15       2.8349      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
 -2.344  -4.041  -0.008  -0.008  -0.002
 -4.041  -6.881  -0.015  -0.016  -0.004
 -0.008  -0.015  -0.324   0.012   0.003
 -0.008  -0.016   0.012  -0.324   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.297   0.302   0.081
 -0.392   0.052  -0.039  -0.040  -0.011
  0.297  -0.039   0.030   0.030   0.008
  0.302  -0.040   0.030   0.031   0.008
  0.081  -0.011   0.008   0.008   0.002


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


    CHARGE:  cpu time      0.1239: real time      0.1239
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1185: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.99846     7.03595     7.37707     2.66480     9.89681     2.71093
  Hartree     8.83212     9.75675     9.79164     0.26811     0.99571     0.27275
  E(xc)      -6.11217    -6.01815    -6.01460     0.02784     0.10341     0.02833
  Local     -16.63809   -22.49077   -22.71174    -1.71692    -6.37639    -1.74665
  n-local    -5.71557    -6.20981    -6.22847    -0.14637    -0.54355    -0.14890
  augment     0.29803     0.25516     0.25356    -0.01268    -0.04714    -0.01290
  Kinetic    21.34655    18.30330    18.18845    -0.90112    -3.34676    -0.91672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02215     0.64217     0.66567     0.18365     0.68208     0.18683
  in kB       0.03549     1.02887     1.06652     0.29424     1.09282     0.29934
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.038       1.068       1.108       0.305       1.052       0.288

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.406E+01 0.148E+02 0.151E+02   -.553E+01 -.202E+02 -.206E+02   0.109E+01 0.400E+01 0.407E+01   -.511E-05 -.259E-04 -.202E-06
   -.406E+01 -.148E+02 -.151E+02   0.553E+01 0.202E+02 0.206E+02   -.109E+01 -.400E+01 -.407E+01   0.492E-05 0.256E-04 -.628E-06
 -----------------------------------------------------------------------------------------------
   0.449E-07 0.148E-05 0.121E-05   0.000E+00 0.000E+00 0.000E+00   -.109E-06 0.181E-06 0.175E-06   -.184E-06 -.259E-06 -.831E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93400      4.75905      4.75488        -0.383530     -1.400704     -1.424924
      5.06600      5.24095      5.24512         0.383529      1.400706      1.424925
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444637 eV

  energy  without entropy=       -6.72444637  energy(sigma->0) =       -6.72444637
 d Force = 0.1688845E-06[ 0.368E-03,-0.368E-03]  d Energy =-0.1364660E-06 0.305E-06
 d Force = 0.8329320E-06[ 0.531E-02,-0.531E-02]  d Ewald  = 0.8327332E-06 0.199E-09
 


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


    POTLOK:  cpu time      0.1535: real time      0.1535


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.026166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.64 K)
  nose potential ES     =        -0.001930
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0765: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3057: real time      1.3074


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4125: real time      0.4127

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1307729E-05  (-0.4193520E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.35203E-04    rms(broyden)= 0.35082E-04
  rms(prec ) = 0.59698E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456984
  -Hartree energ DENC   =       -28.38084201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686853
  PAW double counting   =        26.94365927      -27.00322494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10916387
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444675 eV

  energy without entropy =       -6.72444675  energy(sigma->0) =       -6.72444675


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0547
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1626: real time      0.1628

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7047565E-06  (-0.3370968E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456984
  -Hartree energ DENC   =       -28.38066137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684082
  PAW double counting   =        26.94303636      -27.00260048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10931906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444746 eV

  energy without entropy =       -6.72444746  energy(sigma->0) =       -6.72444746


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3788     alpha+bet : -0.0552

 val. band max:      -10.5546595294   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1730118286   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3816477009
 Fermi energy:       -10.4752656510

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1730      0.00000
      3       0.5239      0.00000
      4       0.9737      0.00000
      5       0.9823      0.00000
      6       1.3434      0.00000
      7       1.3687      0.00000
      8       1.3787      0.00000
      9       1.9605      0.00000
     10       2.2719      0.00000
     11       2.2834      0.00000
     12       2.7132      0.00000
     13       2.7349      0.00000
     14       2.7585      0.00000
     15       2.8339      0.00000
     16       2.8640      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008  -0.008  -0.002
 -4.041  -6.881  -0.016  -0.015  -0.004
 -0.008  -0.016  -0.324   0.012   0.003
 -0.008  -0.015   0.012  -0.325   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.303   0.295   0.083
 -0.392   0.052  -0.040  -0.039  -0.011
  0.303  -0.040   0.031   0.030   0.008
  0.295  -0.039   0.030   0.029   0.008
  0.083  -0.011   0.008   0.008   0.002


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


    CHARGE:  cpu time      0.1233: real time      0.1234
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1211: real time      0.1211
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.96597     7.46992     6.91062     2.78307     9.87816     2.70570
  Hartree     8.83540     9.80111     9.74387     0.28001     0.99383     0.27222
  E(xc)      -6.11187    -6.01367    -6.01950     0.02908     0.10322     0.02827
  Local     -16.65912   -22.77184   -22.40952    -1.79312    -6.36436    -1.74327
  n-local    -5.71733    -6.23352    -6.20293    -0.15286    -0.54252    -0.14861
  augment     0.29786     0.25312     0.25574    -0.01325    -0.04705    -0.01287
  Kinetic    21.33549    18.15705    18.34544    -0.94112    -3.34044    -0.91495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02422     0.67192     0.63346     0.19181     0.68084     0.18649
  in kB       0.03880     1.07654     1.01492     0.30732     1.09082     0.29878
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.042       1.114       1.058       0.317       1.051       0.288

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.414E+01 0.151E+02 0.147E+02   -.566E+01 -.206E+02 -.201E+02   0.112E+01 0.408E+01 0.397E+01   0.124E-04 0.517E-04 0.256E-04
   -.414E+01 -.151E+02 -.147E+02   0.566E+01 0.206E+02 0.201E+02   -.112E+01 -.408E+01 -.397E+01   -.115E-04 -.489E-04 -.223E-04
 -----------------------------------------------------------------------------------------------
   -.136E-05 -.437E-05 -.422E-05   0.000E+00 0.000E+00 0.000E+00   -.233E-06 -.509E-06 -.514E-06   0.912E-06 0.277E-05 0.324E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93255      4.75375      4.76060        -0.391953     -1.431524     -1.391764
      5.06745      5.24625      5.23940         0.391952      1.431522      1.391763
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444746 eV

  energy  without entropy=       -6.72444746  energy(sigma->0) =       -6.72444746
 d Force =-0.4555440E-06[ 0.365E-03,-0.366E-03]  d Energy = 0.1082636E-05-0.154E-05
 d Force = 0.3123343E-06[ 0.527E-02,-0.527E-02]  d Ewald  = 0.3120091E-06 0.325E-09
 


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


    POTLOK:  cpu time      0.1527: real time      0.1527


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.025958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.23 K)
  nose potential ES     =        -0.001724
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      1.3055: real time      1.3073


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1070
    MIXING:  cpu time      0.1180: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4155: real time      0.4157

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8921935E-05  (-0.7173024E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.42243E-04    rms(broyden)= 0.42148E-04
  rms(prec ) = 0.10584E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457005
  -Hartree energ DENC   =       -28.38006016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42675815
  PAW double counting   =        26.94016614      -26.99972499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10983345
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443783 eV

  energy without entropy =       -6.72443783  energy(sigma->0) =       -6.72443783


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1153
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.3972: real time      0.3974

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1858513E-05  (-0.1494298E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.28659E-04    rms(broyden)= 0.28652E-04
  rms(prec ) = 0.89267E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4391
  2.4391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457005
  -Hartree energ DENC   =       -28.38025447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678525
  PAW double counting   =        26.94082316      -27.00038385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966626
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443969 eV

  energy without entropy =       -6.72443969  energy(sigma->0) =       -6.72443969


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1098: real time      0.1098
    MIXING:  cpu time      0.1180: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.3990: real time      0.3991

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5884666E-05  (-0.5923955E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.20964E-04    rms(broyden)= 0.20963E-04
  rms(prec ) = 0.51479E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2700
  2.2700  2.2700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457005
  -Hartree energ DENC   =       -28.38069925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684582
  PAW double counting   =        26.94225313      -27.00181796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10928380
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444557 eV

  energy without entropy =       -6.72444557  energy(sigma->0) =       -6.72444557


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1071: real time      0.1071
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.3998: real time      0.3999

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4146871E-05  (-0.8475052E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.12899E-04    rms(broyden)= 0.12899E-04
  rms(prec ) = 0.18733E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3293
  6.7994  1.1937  1.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457005
  -Hartree energ DENC   =       -28.38032104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678744
  PAW double counting   =        26.94100728      -27.00056828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961161
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444972 eV

  energy without entropy =       -6.72444972  energy(sigma->0) =       -6.72444972


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0597
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0439: real time      0.0439
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1697: real time      0.1698

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5694501E-06  (-0.2015902E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457005
  -Hartree energ DENC   =       -28.38049458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681265
  PAW double counting   =        26.94160354      -27.00116630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445029 eV

  energy without entropy =       -6.72445029  energy(sigma->0) =       -6.72445029


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3633     alpha+bet : -0.0552

 val. band max:      -10.5547310449   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1587768341   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3959542108
 Fermi energy:       -10.4752472784

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1588      0.00000
      3       0.5266      0.00000
      4       0.9785      0.00000
      5       0.9868      0.00000
      6       1.3706      0.00000
      7       1.3793      0.00000
      8       1.3941      0.00000
      9       1.9801      0.00000
     10       2.2907      0.00000
     11       2.3013      0.00000
     12       2.7248      0.00000
     13       2.7375      0.00000
     14       2.7662      0.00000
     15       2.8661      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
 -2.344  -4.041  -0.008  -0.007  -0.002
 -4.041  -6.881  -0.016  -0.015  -0.004
 -0.008  -0.016  -0.323   0.012   0.003
 -0.007  -0.015   0.012  -0.325   0.003
 -0.002  -0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.309   0.287   0.085
 -0.392   0.052  -0.041  -0.038  -0.011
  0.309  -0.041   0.032   0.030   0.009
  0.287  -0.038   0.030   0.028   0.008
  0.085  -0.011   0.009   0.008   0.002


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


    CHARGE:  cpu time      0.1273: real time      0.1273
    FORLOC:  cpu time      0.0105: real time      0.0106
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1115: real time      0.1115
    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      -1.93372     7.90090     6.44738     2.90050     9.83944     2.69496
  Hartree     8.83873     9.84525     9.69649     0.29182     0.98993     0.27114
  E(xc)      -6.11151    -6.00916    -6.02429     0.03031     0.10281     0.02816
  Local     -16.68003   -23.05106   -22.10946    -1.86878    -6.33942    -1.73635
  n-local    -5.71911    -6.25711    -6.17762    -0.15932    -0.54040    -0.14803
  augment     0.29770     0.25107     0.25791    -0.01381    -0.04686    -0.01282
  Kinetic    21.32471    18.01194    18.50155    -0.98083    -3.32735    -0.91132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02652     0.70157     0.60170     0.19990     0.67815     0.18574
  in kB       0.04249     1.12404     0.96404     0.32027     1.08652     0.29759
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.045       1.159       1.009       0.330       1.047       0.287

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.423E+01 0.154E+02 0.144E+02   -.577E+01 -.211E+02 -.196E+02   0.114E+01 0.417E+01 0.387E+01   0.134E-05 0.491E-05 0.284E-05
   -.423E+01 -.154E+02 -.144E+02   0.577E+01 0.211E+02 0.196E+02   -.114E+01 -.417E+01 -.387E+01   -.147E-05 -.527E-05 -.304E-05
 -----------------------------------------------------------------------------------------------
   0.223E-06 0.715E-06 0.563E-06   0.000E+00 0.000E+00 0.000E+00   0.317E-07 0.972E-07 0.903E-07   -.129E-06 -.358E-06 -.200E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93115      4.74860      4.76642        -0.400107     -1.461385     -1.357869
      5.06885      5.25140      5.23358         0.400107      1.461385      1.357870
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445029 eV

  energy  without entropy=       -6.72445029  energy(sigma->0) =       -6.72445029
 d Force =-0.9094020E-06[ 0.362E-03,-0.363E-03]  d Energy = 0.2832809E-05-0.374E-05
 d Force =-0.1999231E-06[ 0.523E-02,-0.523E-02]  d Ewald  =-0.2101581E-06 0.102E-07
 


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


    POTLOK:  cpu time      0.1543: real time      0.1544


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.025750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.81 K)
  nose potential ES     =        -0.001516
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0100: real time      0.0101
     LOOP+:  cpu time      2.5154: real time      2.5177


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4136: real time      0.4138

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1435657E-04  (-0.1266717E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.28963E-04    rms(broyden)= 0.28847E-04
  rms(prec ) = 0.10117E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457075
  -Hartree energ DENC   =       -28.38067945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685331
  PAW double counting   =        26.94128065      -27.00084578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10930127
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443536 eV

  energy without entropy =       -6.72443536  energy(sigma->0) =       -6.72443536


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1034
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.3897: real time      0.3898

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2144993E-05  (-0.1606206E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.23099E-04    rms(broyden)= 0.23091E-04
  rms(prec ) = 0.88704E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0487
  3.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457075
  -Hartree energ DENC   =       -28.38059459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683898
  PAW double counting   =        26.94096040      -27.00052450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10937498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443751 eV

  energy without entropy =       -6.72443751  energy(sigma->0) =       -6.72443751


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    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
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.3917: real time      0.3918

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1011039E-04  (-0.2261745E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.24909E-04    rms(broyden)= 0.24909E-04
  rms(prec ) = 0.35768E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8321
  1.4160  2.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457075
  -Hartree energ DENC   =       -28.38019564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677159
  PAW double counting   =        26.93971135      -26.99927107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972103
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444762 eV

  energy without entropy =       -6.72444762  energy(sigma->0) =       -6.72444762


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1799: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3075150E-06  (-0.1877751E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457075
  -Hartree energ DENC   =       -28.38037656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679736
  PAW double counting   =        26.94031506      -26.99987681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444793 eV

  energy without entropy =       -6.72444793  energy(sigma->0) =       -6.72444793


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3732     alpha+bet : -0.0552

 val. band max:      -10.5547820833   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676702922   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3871117910
 Fermi energy:       -10.4753198739

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1677      0.00000
      3       0.5255      0.00000
      4       0.9757      0.00000
      5       0.9826      0.00000
      6       1.3549      0.00000
      7       1.3690      0.00000
      8       1.3870      0.00000
      9       1.9707      0.00000
     10       2.2724      0.00000
     11       2.2888      0.00000
     12       2.7187      0.00000
     13       2.7365      0.00000
     14       2.7587      0.00000
     15       2.8485      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
 -2.344  -4.041  -0.008  -0.007  -0.002
 -4.041  -6.881  -0.016  -0.014  -0.004
 -0.008  -0.016  -0.323   0.012   0.004
 -0.007  -0.014   0.012  -0.326   0.003
 -0.002  -0.004   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.316   0.280   0.086
 -0.392   0.052  -0.042  -0.037  -0.011
  0.316  -0.042   0.034   0.030   0.009
  0.280  -0.037   0.030   0.026   0.008
  0.086  -0.011   0.009   0.008   0.003


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


    CHARGE:  cpu time      0.1330: real time      0.1330
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.90176     8.32804     5.98830     3.01686     9.78095     2.67880
  Hartree     8.84201     9.88898     9.64951     0.30353     0.98405     0.26952
  E(xc)      -6.11115    -6.00469    -6.02905     0.03152     0.10220     0.02799
  Local     -16.70074   -23.32779   -21.81208    -1.94375    -6.30175    -1.72595
  n-local    -5.72087    -6.28048    -6.15252    -0.16571    -0.53719    -0.14714
  augment     0.29754     0.24902     0.26007    -0.01436    -0.04658    -0.01275
  Kinetic    21.31399    17.86809    18.65624    -1.02018    -3.30759    -0.90586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02876     0.73091     0.57022     0.20791     0.67410     0.18462
  in kB       0.04608     1.17105     0.91360     0.33311     1.08003     0.29579
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.049       1.204       0.960       0.342       1.041       0.285

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.431E+01 0.158E+02 0.140E+02   -.589E+01 -.215E+02 -.191E+02   0.116E+01 0.425E+01 0.378E+01   -.539E-05 -.236E-04 -.156E-04
   -.431E+01 -.158E+02 -.140E+02   0.589E+01 0.215E+02 0.191E+02   -.116E+01 -.425E+01 -.378E+01   0.475E-05 0.208E-04 0.135E-04
 -----------------------------------------------------------------------------------------------
   0.869E-06 0.389E-05 0.311E-05   0.000E+00 0.000E+00 0.000E+00   0.600E-07 0.519E-06 0.290E-06   -.636E-06 -.273E-05 -.205E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92978      4.74360      4.77234        -0.408020     -1.490384     -1.323455
      5.07022      5.25640      5.22766         0.408020      1.490386      1.323457
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444793 eV

  energy  without entropy=       -6.72444793  energy(sigma->0) =       -6.72444793
 d Force =-0.1197665E-05[ 0.358E-03,-0.361E-03]  d Energy =-0.2363115E-05 0.117E-05
 d Force =-0.6996729E-06[ 0.519E-02,-0.519E-02]  d Ewald  =-0.7002434E-06 0.570E-09
 


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


    POTLOK:  cpu time      0.1536: real time      0.1536


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.025544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.43 K)
  nose potential ES     =        -0.001310
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      2.1116: real time      2.1138


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0743
    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      0.1081: real time      0.1081
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4179: real time      0.4183

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2505322E-05  (-0.5753844E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.90173E-05    rms(broyden)= 0.85694E-05
  rms(prec ) = 0.29452E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457194
  -Hartree energ DENC   =       -28.38043087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680671
  PAW double counting   =        26.93932193      -26.99888429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951695
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444511 eV

  energy without entropy =       -6.72444511  energy(sigma->0) =       -6.72444511


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0614
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1710: real time      0.1711

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5242885E-06  (-0.2411479E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457194
  -Hartree energ DENC   =       -28.38044130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680745
  PAW double counting   =        26.93933365      -26.99889614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950768
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444564 eV

  energy without entropy =       -6.72444564  energy(sigma->0) =       -6.72444564


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3767     alpha+bet : -0.0552

 val. band max:      -10.5547538379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707229145   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3840309234
 Fermi energy:       -10.4753203628

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1707      0.00000
      3       0.5234      0.00000
      4       0.9736      0.00000
      5       0.9851      0.00000
      6       1.3368      0.00000
      7       1.3750      0.00000
      8       1.3855      0.00000
      9       1.9627      0.00000
     10       2.2722      0.00000
     11       2.2918      0.00000
     12       2.7099      0.00000
     13       2.7391      0.00000
     14       2.7618      0.00000
     15       2.8321      0.00000
     16       2.8706      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008  -0.007  -0.002
 -4.041  -6.881  -0.017  -0.014  -0.005
 -0.008  -0.017  -0.322   0.012   0.004
 -0.007  -0.014   0.012  -0.326   0.003
 -0.002  -0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.321   0.273   0.088
 -0.392   0.052  -0.043  -0.036  -0.012
  0.321  -0.043   0.035   0.030   0.010
  0.273  -0.036   0.030   0.025   0.008
  0.088  -0.012   0.010   0.008   0.003


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


    CHARGE:  cpu time      0.1341: real time      0.1342
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1208: real time      0.1209
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87017     8.75053     5.53421     3.13193     9.70306     2.65732
  Hartree     8.84523     9.93220     9.60303     0.31511     0.97622     0.26736
  E(xc)      -6.11084    -6.00031    -6.03378     0.03272     0.10139     0.02777
  Local     -16.72120   -23.60146   -21.51791    -2.01789    -6.25156    -1.71211
  n-local    -5.72259    -6.30358    -6.12768    -0.17203    -0.53291    -0.14596
  augment     0.29740     0.24700     0.26222    -0.01490    -0.04621    -0.01265
  Kinetic    21.30331    17.72577    18.80915    -1.05910    -3.28125    -0.89859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03089     0.75989     0.53898     0.21585     0.66873     0.18313
  in kB       0.04949     1.21748     0.86354     0.34583     1.07143     0.29341
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.052       1.249       0.911       0.354       1.033       0.283

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.440E+01 0.161E+02 0.136E+02   -.600E+01 -.219E+02 -.186E+02   0.119E+01 0.433E+01 0.368E+01   -.108E-05 0.578E-06 -.965E-05
   -.440E+01 -.161E+02 -.136E+02   0.600E+01 0.219E+02 0.186E+02   -.119E+01 -.433E+01 -.368E+01   0.137E-05 -.723E-06 0.101E-04
 -----------------------------------------------------------------------------------------------
   -.371E-06 0.218E-06 -.626E-06   0.000E+00 0.000E+00 0.000E+00   -.112E-06 0.186E-06 -.191E-06   0.285E-06 -.145E-06 0.421E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92846      4.73875      4.77834        -0.415700     -1.518564     -1.288534
      5.07154      5.26125      5.22166         0.415700      1.518564      1.288534
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444564 eV

  energy  without entropy=       -6.72444564  energy(sigma->0) =       -6.72444564
 d Force =-0.1538259E-05[ 0.355E-03,-0.358E-03]  d Energy =-0.2288549E-05 0.750E-06
 d Force =-0.1183069E-05[ 0.514E-02,-0.515E-02]  d Ewald  =-0.1183751E-05 0.683E-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  =        -6.724446  see above
  kinetic energy EKIN   =         0.025345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.12 K)
  nose potential ES     =        -0.001110
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3261: real time      1.3282


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1131
    MIXING:  cpu time      0.1185: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4228

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2211246E-05  (-0.7591754E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.22913E-04    rms(broyden)= 0.22714E-04
  rms(prec ) = 0.40683E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457359
  -Hartree energ DENC   =       -28.38053501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681849
  PAW double counting   =        26.93768684      -26.99725035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942288
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444290 eV

  energy without entropy =       -6.72444290  energy(sigma->0) =       -6.72444290


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0427: real time      0.0427
       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) :-0.6949622E-06  (-0.4204910E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457359
  -Hartree energ DENC   =       -28.38039687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679843
  PAW double counting   =        26.93746416      -26.99702671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954263
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444360 eV

  energy without entropy =       -6.72444360  energy(sigma->0) =       -6.72444360


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3746     alpha+bet : -0.0552

 val. band max:      -10.5547713157   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685771569   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3861941589
 Fermi energy:       -10.4753426921

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1686      0.00000
      3       0.5267      0.00000
      4       0.9749      0.00000
      5       0.9844      0.00000
      6       1.3498      0.00000
      7       1.3674      0.00000
      8       1.3887      0.00000
      9       1.9579      0.00000
     10       2.2711      0.00000
     11       2.2918      0.00000
     12       2.7189      0.00000
     13       2.7350      0.00000
     14       2.7625      0.00000
     15       2.8428      0.00000
     16       2.8698      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008  -0.007  -0.002
 -4.041  -6.881  -0.017  -0.014  -0.005
 -0.008  -0.017  -0.322   0.012   0.004
 -0.007  -0.014   0.012  -0.327   0.003
 -0.002  -0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.327   0.265   0.090
 -0.392   0.052  -0.043  -0.035  -0.012
  0.327  -0.043   0.036   0.029   0.010
  0.265  -0.035   0.029   0.024   0.008
  0.090  -0.012   0.010   0.008   0.003


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


    CHARGE:  cpu time      0.1300: real time      0.1300
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1122: real time      0.1122
    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      -1.83899     9.16763     5.08593     3.24551     9.60614     2.63062
  Hartree     8.84843     9.97489     9.55716     0.32653     0.96646     0.26467
  E(xc)      -6.11051    -5.99596    -6.03844     0.03391     0.10037     0.02749
  Local     -16.74140   -23.87166   -21.22752    -2.09106    -6.18911    -1.69490
  n-local    -5.72430    -6.32639    -6.10316    -0.17827    -0.52759    -0.14449
  augment     0.29725     0.24499     0.26433    -0.01544    -0.04575    -0.01252
  Kinetic    21.29281    17.58529    18.96013    -1.09749    -3.24845    -0.88956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03303     0.78853     0.50818     0.22369     0.66207     0.18130
  in kB       0.05292     1.26337     0.81420     0.35839     1.06076     0.29048
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.055       1.293       0.864       0.366       1.023       0.280

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.447E+01 0.163E+02 0.132E+02   -.611E+01 -.223E+02 -.181E+02   0.121E+01 0.441E+01 0.358E+01   -.461E-05 -.107E-04 -.114E-04
   -.447E+01 -.163E+02 -.132E+02   0.611E+01 0.223E+02 0.181E+02   -.121E+01 -.441E+01 -.358E+01   0.385E-05 0.924E-05 0.847E-05
 -----------------------------------------------------------------------------------------------
   0.113E-05 0.239E-05 0.335E-05   0.000E+00 0.000E+00 0.000E+00   0.238E-06 0.101E-06 0.717E-06   -.763E-06 -.144E-05 -.296E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92717      4.73405      4.78444        -0.423137     -1.545882     -1.253049
      5.07283      5.26595      5.21556         0.423138      1.545883      1.253050
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444360 eV

  energy  without entropy=       -6.72444360  energy(sigma->0) =       -6.72444360
 d Force =-0.1412965E-05[ 0.353E-03,-0.356E-03]  d Energy =-0.2040572E-05 0.628E-06
 d Force =-0.1646936E-05[ 0.510E-02,-0.511E-02]  d Ewald  =-0.1647722E-05 0.786E-09
 


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


    POTLOK:  cpu time      0.1528: real time      0.1528


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.025155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.92 K)
  nose potential ES     =        -0.000917
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 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      1.3128: real time      1.3147


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      0.0662: 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      0.1123: real time      0.1123
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4338: real time      0.4340

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2689309E-05  (-0.8160640E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448723 magnetization 

 Broyden mixing:
  rms(total) = 0.31634E-04    rms(broyden)= 0.31514E-04
  rms(prec ) = 0.57269E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457568
  -Hartree energ DENC   =       -28.38027675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678253
  PAW double counting   =        26.93526602      -26.99482757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964655
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444021 eV

  energy without entropy =       -6.72444021  energy(sigma->0) =       -6.72444021


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1633: real time      0.1634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8843205E-06  (-0.3106954E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448723 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457568
  -Hartree energ DENC   =       -28.38048466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681283
  PAW double counting   =        26.93571402      -26.99527687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946852
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444110 eV

  energy without entropy =       -6.72444110  energy(sigma->0) =       -6.72444110


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3758     alpha+bet : -0.0552

 val. band max:      -10.5547342586   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1698327918   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3849014667
 Fermi energy:       -10.4753246977

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1698      0.00000
      3       0.5279      0.00000
      4       0.9735      0.00000
      5       0.9832      0.00000
      6       1.3480      0.00000
      7       1.3646      0.00000
      8       1.3888      0.00000
      9       1.9567      0.00000
     10       2.2674      0.00000
     11       2.2921      0.00000
     12       2.7209      0.00000
     13       2.7331      0.00000
     14       2.7607      0.00000
     15       2.8420      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
 -2.344  -4.041  -0.009  -0.007  -0.002
 -4.041  -6.881  -0.017  -0.013  -0.005
 -0.009  -0.017  -0.321   0.011   0.004
 -0.007  -0.013   0.011  -0.327   0.003
 -0.002  -0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.333   0.258   0.091
 -0.392   0.052  -0.044  -0.034  -0.012
  0.333  -0.044   0.037   0.029   0.010
  0.258  -0.034   0.029   0.022   0.008
  0.091  -0.012   0.010   0.008   0.003


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


    CHARGE:  cpu time      0.1334: real time      0.1334
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1176: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.80829     9.57866     4.64421     3.35740     9.49058     2.59881
  Hartree     8.85157    10.01695     9.51196     0.33779     0.95483     0.26147
  E(xc)      -6.11020    -5.99170    -6.04305     0.03508     0.09917     0.02715
  Local     -16.76129   -24.13792   -20.94137    -2.16315    -6.11466    -1.67441
  n-local    -5.72598    -6.34888    -6.07901    -0.18441    -0.52125    -0.14274
  augment     0.29710     0.24302     0.26643    -0.01598    -0.04519    -0.01237
  Kinetic    21.28249    17.44686    19.10892    -1.13533    -3.20938    -0.87880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03514     0.81673     0.47783     0.23140     0.65410     0.17912
  in kB       0.05629     1.30855     0.76557     0.37074     1.04798     0.28698
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.058       1.336       0.816       0.378       1.011       0.277

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.455E+01 0.166E+02 0.129E+02   -.621E+01 -.227E+02 -.176E+02   0.123E+01 0.449E+01 0.347E+01   -.524E-06 0.466E-05 -.511E-05
   -.455E+01 -.166E+02 -.129E+02   0.621E+01 0.227E+02 0.176E+02   -.123E+01 -.449E+01 -.347E+01   0.127E-06 -.496E-05 0.446E-05
 -----------------------------------------------------------------------------------------------
   0.698E-06 0.911E-06 0.481E-06   0.000E+00 0.000E+00 0.000E+00   0.183E-06 0.968E-07 0.765E-07   -.398E-06 -.300E-06 -.658E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92593      4.72950      4.79062        -0.430337     -1.572325     -1.217067
      5.07407      5.27050      5.20938         0.430338      1.572326      1.217066
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444110 eV

  energy  without entropy=       -6.72444110  energy(sigma->0) =       -6.72444110
 d Force =-0.9149583E-06[ 0.351E-03,-0.353E-03]  d Energy =-0.2499951E-05 0.158E-05
 d Force =-0.2088408E-05[ 0.507E-02,-0.507E-02]  d Ewald  =-0.2089293E-05 0.885E-09
 


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


    POTLOK:  cpu time      0.1518: real time      0.1519


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.024979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.87 K)
  nose potential ES     =        -0.000736
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0737: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3240: real time      1.3257


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1163
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4239: real time      0.4242

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8068952E-06  (-0.6803963E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.18157E-04    rms(broyden)= 0.17936E-04
  rms(prec ) = 0.40385E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457818
  -Hartree energ DENC   =       -28.38067248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684127
  PAW double counting   =        26.93383374      -26.99339758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10931059
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444102 eV

  energy without entropy =       -6.72444102  energy(sigma->0) =       -6.72444102


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1625: real time      0.1626

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5463485E-06  (-0.1404331E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457818
  -Hartree energ DENC   =       -28.38057421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682609
  PAW double counting   =        26.93358820      -26.99315148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444157 eV

  energy without entropy =       -6.72444157  energy(sigma->0) =       -6.72444157


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5546973888   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1669775999   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3877197890
 Fermi energy:       -10.4752719206

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1670      0.00000
      3       0.5287      0.00000
      4       0.9744      0.00000
      5       0.9818      0.00000
      6       1.3552      0.00000
      7       1.3696      0.00000
      8       1.3884      0.00000
      9       1.9670      0.00000
     10       2.2738      0.00000
     11       2.2933      0.00000
     12       2.7253      0.00000
     13       2.7335      0.00000
     14       2.7586      0.00000
     15       2.8484      0.00000
     16       2.8693      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009  -0.006  -0.002
 -4.041  -6.881  -0.017  -0.013  -0.005
 -0.009  -0.017  -0.321   0.011   0.004
 -0.006  -0.013   0.011  -0.328   0.003
 -0.002  -0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.338   0.250   0.093
 -0.392   0.052  -0.045  -0.033  -0.012
  0.338  -0.045   0.039   0.028   0.011
  0.250  -0.033   0.028   0.021   0.008
  0.093  -0.012   0.011   0.008   0.003


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


    CHARGE:  cpu time      0.1323: real time      0.1323
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1164: real time      0.1165
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.77810     9.98295     4.20973     3.46743     9.35677     2.56200
  Hartree     8.85464    10.05831     9.46747     0.34886     0.94137     0.25777
  E(xc)      -6.10990    -5.98750    -6.04759     0.03623     0.09777     0.02677
  Local     -16.78084   -24.39980   -20.65990    -2.23404    -6.02844    -1.65069
  n-local    -5.72763    -6.37097    -6.05523    -0.19045    -0.51390    -0.14072
  augment     0.29695     0.24109     0.26852    -0.01651    -0.04455    -0.01219
  Kinetic    21.27225    17.31063    19.25522    -1.17253    -3.16412    -0.86635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03712     0.84445     0.44797     0.23898     0.64489     0.17659
  in kB       0.05947     1.35295     0.71773     0.38289     1.03323     0.28293
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.061       1.379       0.770       0.390       0.997       0.273

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.463E+01 0.169E+02 0.125E+02   -.631E+01 -.230E+02 -.170E+02   0.125E+01 0.456E+01 0.337E+01   0.688E-05 0.290E-04 0.887E-05
   -.463E+01 -.169E+02 -.125E+02   0.631E+01 0.230E+02 0.170E+02   -.125E+01 -.456E+01 -.337E+01   -.662E-05 -.285E-04 -.708E-05
 -----------------------------------------------------------------------------------------------
   -.637E-06 -.139E-05 -.160E-05   0.000E+00 0.000E+00 0.000E+00   -.139E-06 -.112E-06 -.291E-06   0.255E-06 0.507E-06 0.178E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92473      4.72509      4.79688        -0.437340     -1.598002     -1.180694
      5.07527      5.27491      5.20312         0.437340      1.598001      1.180694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444157 eV

  energy  without entropy=       -6.72444157  energy(sigma->0) =       -6.72444157
 d Force =-0.4494031E-06[ 0.349E-03,-0.350E-03]  d Energy = 0.4689231E-06-0.918E-06
 d Force =-0.2504959E-05[ 0.503E-02,-0.504E-02]  d Ewald  =-0.2505929E-05 0.971E-09
 


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


    POTLOK:  cpu time      0.1541: 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  =        -6.724442  see above
  kinetic energy EKIN   =         0.024818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.00 K)
  nose potential ES     =        -0.000569
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 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      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3140: real time      1.3159


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4200

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1705989E-05  (-0.8733503E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.22834E-04    rms(broyden)= 0.22659E-04
  rms(prec ) = 0.31116E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458108
  -Hartree energ DENC   =       -28.38028480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678348
  PAW double counting   =        26.93060619      -26.99016764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964746
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444273 eV

  energy without entropy =       -6.72444273  energy(sigma->0) =       -6.72444273


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1627: real time      0.1629

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4457620E-06  (-0.3450779E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458108
  -Hartree energ DENC   =       -28.38041442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680211
  PAW double counting   =        26.93089391      -26.99045635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444317 eV

  energy without entropy =       -6.72444317  energy(sigma->0) =       -6.72444317


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3726     alpha+bet : -0.0552

 val. band max:      -10.5547679684   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668907692   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3878771992
 Fermi energy:       -10.4753056298

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1669      0.00000
      3       0.5256      0.00000
      4       0.9744      0.00000
      5       0.9804      0.00000
      6       1.3531      0.00000
      7       1.3639      0.00000
      8       1.3993      0.00000
      9       1.9811      0.00000
     10       2.2616      0.00000
     11       2.2876      0.00000
     12       2.7152      0.00000
     13       2.7389      0.00000
     14       2.7548      0.00000
     15       2.8639      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
 -2.344  -4.041  -0.009  -0.006  -0.002
 -4.041  -6.881  -0.018  -0.012  -0.005
 -0.009  -0.018  -0.320   0.011   0.004
 -0.006  -0.012   0.011  -0.328   0.003
 -0.002  -0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.344   0.242   0.094
 -0.392   0.052  -0.045  -0.032  -0.012
  0.344  -0.045   0.040   0.028   0.011
  0.242  -0.032   0.028   0.020   0.008
  0.094  -0.012   0.011   0.008   0.003


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


    CHARGE:  cpu time      0.1293: real time      0.1293
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1176: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.74848    10.37991     3.78315     3.57543     9.20511     2.52029
  Hartree     8.85770    10.09897     9.42383     0.35973     0.92612     0.25357
  E(xc)      -6.10957    -5.98334    -6.05200     0.03736     0.09618     0.02633
  Local     -16.80004   -24.65701   -20.38357    -2.30363    -5.93075    -1.62382
  n-local    -5.72926    -6.39271    -6.03192    -0.19639    -0.50558    -0.13843
  augment     0.29680     0.23922     0.27058    -0.01703    -0.04383    -0.01199
  Kinetic    21.26235    17.17693    19.39902    -1.20907    -3.11286    -0.85225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03923     0.87172     0.41883     0.24640     0.63439     0.17371
  in kB       0.06286     1.39666     0.67104     0.39477     1.01640     0.27831
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.065       1.421       0.724       0.401       0.981       0.269

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.470E+01 0.172E+02 0.121E+02   -.641E+01 -.234E+02 -.165E+02   0.127E+01 0.463E+01 0.326E+01   -.340E-05 -.139E-04 -.101E-04
   -.470E+01 -.172E+02 -.121E+02   0.641E+01 0.234E+02 0.165E+02   -.127E+01 -.463E+01 -.326E+01   0.313E-05 0.126E-04 0.820E-05
 -----------------------------------------------------------------------------------------------
   0.418E-06 0.150E-05 0.202E-05   0.000E+00 0.000E+00 0.000E+00   0.358E-07 0.158E-06 0.419E-06   -.270E-06 -.129E-05 -.195E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92357      4.72083      4.80322        -0.444092     -1.622725     -1.143815
      5.07643      5.27917      5.19678         0.444092      1.622725      1.143815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444317 eV

  energy  without entropy=       -6.72444317  energy(sigma->0) =       -6.72444317
 d Force =-0.2416821E-06[ 0.347E-03,-0.347E-03]  d Energy = 0.1605403E-05-0.185E-05
 d Force =-0.2894375E-05[ 0.500E-02,-0.501E-02]  d Ewald  =-0.2895434E-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  =        -6.724443  see above
  kinetic energy EKIN   =         0.024674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.33 K)
  nose potential ES     =        -0.000419
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0729: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3063: real time      1.3081


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.1193: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4303

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4607345E-05  (-0.9061619E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448705 magnetization 

 Broyden mixing:
  rms(total) = 0.29653E-04    rms(broyden)= 0.29530E-04
  rms(prec ) = 0.63423E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458433
  -Hartree energ DENC   =       -28.38052656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682374
  PAW double counting   =        26.92886027      -26.98842414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944218
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443812 eV

  energy without entropy =       -6.72443812  energy(sigma->0) =       -6.72443812


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1099
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.3979: real time      0.3980

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1074500E-05  (-0.3370902E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.13089E-04    rms(broyden)= 0.13073E-04
  rms(prec ) = 0.47558E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8396
  0.8396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458433
  -Hartree energ DENC   =       -28.38033039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679381
  PAW double counting   =        26.92843463      -26.98799718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443919 eV

  energy without entropy =       -6.72443919  energy(sigma->0) =       -6.72443919


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1788

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8190672E-06  (-0.2394138E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458433
  -Hartree energ DENC   =       -28.38038280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680073
  PAW double counting   =        26.92853984      -26.98810261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444001 eV

  energy without entropy =       -6.72444001  energy(sigma->0) =       -6.72444001


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3811     alpha+bet : -0.0552

 val. band max:      -10.5547829627   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753781816   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3794047812
 Fermi energy:       -10.4753929573

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1754      0.00000
      3       0.5231      0.00000
      4       0.9726      0.00000
      5       0.9802      0.00000
      6       1.3476      0.00000
      7       1.3541      0.00000
      8       1.3828      0.00000
      9       1.9687      0.00000
     10       2.2538      0.00000
     11       2.2802      0.00000
     12       2.7094      0.00000
     13       2.7351      0.00000
     14       2.7552      0.00000
     15       2.8466      0.00000
     16       2.8632      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009  -0.006  -0.002
 -4.041  -6.881  -0.018  -0.012  -0.005
 -0.009  -0.018  -0.320   0.011   0.004
 -0.006  -0.012   0.011  -0.329   0.003
 -0.002  -0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.349   0.234   0.095
 -0.392   0.052  -0.046  -0.031  -0.013
  0.349  -0.046   0.041   0.028   0.011
  0.234  -0.031   0.028   0.018   0.008
  0.095  -0.013   0.011   0.008   0.003


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


    CHARGE:  cpu time      0.1231: real time      0.1231
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.71947    10.76897     3.36509     3.68124     9.03599     2.47380
  Hartree     8.86067    10.13880     9.38103     0.37037     0.90910     0.24890
  E(xc)      -6.10927    -5.97930    -6.05635     0.03846     0.09442     0.02585
  Local     -16.81884   -24.90905   -20.11274    -2.37180    -5.82179    -1.59387
  n-local    -5.73085    -6.41399    -6.00906    -0.20220    -0.49629    -0.13587
  augment     0.29665     0.23739     0.27258    -0.01753    -0.04303    -0.01177
  Kinetic    21.25257    17.04586    19.53986    -1.24486    -3.05568    -0.83653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04121     0.89843     0.39016     0.25369     0.62273     0.17050
  in kB       0.06602     1.43945     0.62510     0.40645     0.99772     0.27317
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.068       1.462       0.680       0.413       0.963       0.264

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.477E+01 0.174E+02 0.117E+02   -.650E+01 -.238E+02 -.160E+02   0.129E+01 0.470E+01 0.316E+01   -.511E-05 -.250E-04 -.235E-05
   -.477E+01 -.174E+02 -.117E+02   0.650E+01 0.238E+02 0.160E+02   -.129E+01 -.470E+01 -.316E+01   0.518E-05 0.250E-04 0.282E-05
 -----------------------------------------------------------------------------------------------
   -.391E-07 -.227E-07 -.575E-06   0.000E+00 0.000E+00 0.000E+00   0.432E-08 0.735E-07 -.153E-06   0.703E-07 -.821E-07 0.472E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92245      4.71672      4.80964        -0.450622     -1.646673     -1.106547
      5.07755      5.28328      5.19036         0.450622      1.646673      1.106547
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444001 eV

  energy  without entropy=       -6.72444001  energy(sigma->0) =       -6.72444001
 d Force =-0.2606384E-06[ 0.345E-03,-0.345E-03]  d Energy =-0.3159540E-05 0.290E-05
 d Force =-0.3254755E-05[ 0.497E-02,-0.498E-02]  d Ewald  =-0.3255884E-05 0.113E-08
 


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


    POTLOK:  cpu time      0.1527: real time      0.1527


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.024549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.88 K)
  nose potential ES     =        -0.000288
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.7280: real time      1.7299


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1103: real time      0.1104
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4207

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4076320E-05  (-0.5538401E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.35476E-04    rms(broyden)= 0.35389E-04
  rms(prec ) = 0.61727E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458792
  -Hartree energ DENC   =       -28.38096775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42688823
  PAW double counting   =        26.92743634      -26.98700178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10906450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443512 eV

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


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.3928: real time      0.3929

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2117152E-05  (-0.2663604E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.18744E-04    rms(broyden)= 0.18735E-04
  rms(prec ) = 0.42115E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7950
  1.7950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458792
  -Hartree energ DENC   =       -28.38074056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685261
  PAW double counting   =        26.92697107      -26.98653501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10925969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443723 eV

  energy without entropy =       -6.72443723  energy(sigma->0) =       -6.72443723


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.3960: real time      0.3961

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3183966E-05  (-0.2279542E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.73604E-05    rms(broyden)= 0.73588E-05
  rms(prec ) = 0.23111E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4027
  1.4716  3.3338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458792
  -Hartree energ DENC   =       -28.38048983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681251
  PAW double counting   =        26.92650085      -26.98606348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947481
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444042 eV

  energy without entropy =       -6.72444042  energy(sigma->0) =       -6.72444042


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    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      0.1038: real time      0.1039
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.3980: real time      0.3981

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2364550E-05  (-0.5095849E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.59178E-05    rms(broyden)= 0.59174E-05
  rms(prec ) = 0.10416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6814
  4.6157  1.0774  2.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458792
  -Hartree energ DENC   =       -28.38039096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679640
  PAW double counting   =        26.92644964      -26.98601228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955993
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444278 eV

  energy without entropy =       -6.72444278  energy(sigma->0) =       -6.72444278


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1783: real time      0.1785

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2252003E-06  (-0.6179803E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458792
  -Hartree energ DENC   =       -28.38051525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681539
  PAW double counting   =        26.92674107      -26.98630460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945397
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444301 eV

  energy without entropy =       -6.72444301  energy(sigma->0) =       -6.72444301


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3649     alpha+bet : -0.0552

 val. band max:      -10.5547269851   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1600695662   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3946574189
 Fermi energy:       -10.4752212633

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1601      0.00000
      3       0.5277      0.00000
      4       0.9784      0.00000
      5       0.9821      0.00000
      6       1.3646      0.00000
      7       1.3821      0.00000
      8       1.3924      0.00000
      9       1.9864      0.00000
     10       2.2838      0.00000
     11       2.2976      0.00000
     12       2.7253      0.00000
     13       2.7404      0.00000
     14       2.7594      0.00000
     15       2.8638      0.00000
     16       2.8829      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009  -0.006  -0.002
 -4.041  -6.881  -0.018  -0.012  -0.005
 -0.009  -0.018  -0.319   0.011   0.005
 -0.006  -0.012   0.011  -0.329   0.003
 -0.002  -0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.353   0.226   0.097
 -0.392   0.052  -0.047  -0.030  -0.013
  0.353  -0.047   0.042   0.027   0.012
  0.226  -0.030   0.027   0.017   0.007
  0.097  -0.013   0.012   0.007   0.003


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


    CHARGE:  cpu time      0.1232: real time      0.1232
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1114
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.69111    11.14957     2.95613     3.78472     8.84982     2.42264
  Hartree     8.86355    10.17772     9.33917     0.38078     0.89037     0.24375
  E(xc)      -6.10899    -5.97535    -6.06062     0.03955     0.09247     0.02531
  Local     -16.83720   -25.15557   -19.84780    -2.43847    -5.70184    -1.56090
  n-local    -5.73240    -6.43479    -5.98668    -0.20788    -0.48607    -0.13306
  augment     0.29651     0.23560     0.27452    -0.01802    -0.04214    -0.01154
  Kinetic    21.24298    16.91765    19.67754    -1.27984    -2.99270    -0.81923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04309     0.92457     0.36200     0.26083     0.60992     0.16697
  in kB       0.06904     1.48133     0.57999     0.41789     0.97720     0.26752
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.071       1.502       0.636       0.424       0.943       0.258

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.176E+02 0.113E+02   -.659E+01 -.241E+02 -.154E+02   0.130E+01 0.476E+01 0.305E+01   0.325E-05 0.126E-04 0.605E-05
   -.483E+01 -.176E+02 -.113E+02   0.659E+01 0.241E+02 0.154E+02   -.130E+01 -.476E+01 -.305E+01   -.335E-05 -.130E-04 -.634E-05
 -----------------------------------------------------------------------------------------------
   0.177E-07 0.417E-06 0.242E-06   0.000E+00 0.000E+00 0.000E+00   -.867E-08 0.635E-07 0.247E-07   -.973E-07 -.435E-06 -.294E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92137      4.71275      4.81613        -0.456900     -1.669758     -1.068879
      5.07863      5.28725      5.18387         0.456900      1.669758      1.068879
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444301 eV

  energy  without entropy=       -6.72444301  energy(sigma->0) =       -6.72444301
 d Force =-0.7600274E-06[ 0.342E-03,-0.344E-03]  d Energy = 0.2995483E-05-0.376E-05
 d Force =-0.3584424E-05[ 0.495E-02,-0.496E-02]  d Ewald  =-0.3585622E-05 0.120E-08
 


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


    POTLOK:  cpu time      0.1537: 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  =        -6.724443  see above
  kinetic energy EKIN   =         0.024445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.67 K)
  nose potential ES     =        -0.000179
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 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      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.5120: real time      2.5142


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0760
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1046
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4171: real time      0.4174

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5385383E-05  (-0.6300663E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.43263E-04    rms(broyden)= 0.43191E-04
  rms(prec ) = 0.62399E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459180
  -Hartree energ DENC   =       -28.37989526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42672720
  PAW double counting   =        26.92384994      -26.98340957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10998794
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443740 eV

  energy without entropy =       -6.72443740  energy(sigma->0) =       -6.72443740


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1108
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.3963: real time      0.3964

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1176811E-05  (-0.9608137E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.21278E-04    rms(broyden)= 0.21270E-04
  rms(prec ) = 0.36294E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8243
  1.8243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459180
  -Hartree energ DENC   =       -28.38018675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676953
  PAW double counting   =        26.92453301      -26.98409466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973793
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443857 eV

  energy without entropy =       -6.72443857  energy(sigma->0) =       -6.72443857


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0658: 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      0.1131: real time      0.1131
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4068: real time      0.4069

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1525958E-05  (-0.1368502E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.61567E-05    rms(broyden)= 0.61536E-05
  rms(prec ) = 0.18685E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8695
  1.3541  2.3849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459180
  -Hartree energ DENC   =       -28.38043053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680435
  PAW double counting   =        26.92505751      -26.98462079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952887
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444010 eV

  energy without entropy =       -6.72444010  energy(sigma->0) =       -6.72444010


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4035: real time      0.4036

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1197372E-05  (-0.1874543E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.50804E-05    rms(broyden)= 0.50798E-05
  rms(prec ) = 0.10304E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1690
  3.4063  1.0313  2.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459180
  -Hartree energ DENC   =       -28.38052439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681716
  PAW double counting   =        26.92518860      -26.98475213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444130 eV

  energy without entropy =       -6.72444130  energy(sigma->0) =       -6.72444130


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1708: real time      0.1709

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2199965E-06  (-0.6449277E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459180
  -Hartree energ DENC   =       -28.38047318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680916
  PAW double counting   =        26.92502973      -26.98459267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949279
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444152 eV

  energy without entropy =       -6.72444152  energy(sigma->0) =       -6.72444152


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3673     alpha+bet : -0.0552

 val. band max:      -10.5547463932   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1620482299   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3926981632
 Fermi energy:       -10.4752455614

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1620      0.00000
      3       0.5263      0.00000
      4       0.9785      0.00000
      5       0.9851      0.00000
      6       1.3574      0.00000
      7       1.3834      0.00000
      8       1.3897      0.00000
      9       1.9673      0.00000
     10       2.2888      0.00000
     11       2.2994      0.00000
     12       2.7199      0.00000
     13       2.7389      0.00000
     14       2.7654      0.00000
     15       2.8502      0.00000
     16       2.8820      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009  -0.006  -0.003
 -4.041  -6.881  -0.018  -0.011  -0.005
 -0.009  -0.018  -0.319   0.010   0.005
 -0.006  -0.011   0.010  -0.330   0.003
 -0.003  -0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.358   0.218   0.098
 -0.392   0.052  -0.047  -0.029  -0.013
  0.358  -0.047   0.043   0.026   0.012
  0.218  -0.029   0.026   0.016   0.007
  0.098  -0.013   0.012   0.007   0.003


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


    CHARGE:  cpu time      0.1227: real time      0.1228
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1198: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.66344    11.52119     2.55683     3.88572     8.64699     2.36692
  Hartree     8.86639    10.21576     9.29831     0.39094     0.86996     0.23814
  E(xc)      -6.10869    -5.97147    -6.06477     0.04060     0.09035     0.02473
  Local     -16.85513   -25.39632   -19.58914    -2.50354    -5.57116    -1.52500
  n-local    -5.73392    -6.45513    -5.96485    -0.21343    -0.47493    -0.13000
  augment     0.29638     0.23386     0.27641    -0.01851    -0.04116    -0.01128
  Kinetic    21.23367    16.79248    19.81205    -1.31400    -2.92411    -0.80038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04501     0.95012     0.33460     0.26778     0.59594     0.16313
  in kB       0.07211     1.52225     0.53608     0.42903     0.95481     0.26137
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.074       1.542       0.593       0.434       0.921       0.252

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.179E+02 0.109E+02   -.668E+01 -.244E+02 -.149E+02   0.132E+01 0.483E+01 0.294E+01   -.387E-07 0.885E-06 -.294E-06
   -.490E+01 -.179E+02 -.109E+02   0.668E+01 0.244E+02 0.149E+02   -.132E+01 -.483E+01 -.294E+01   0.770E-07 -.805E-06 0.217E-06
 -----------------------------------------------------------------------------------------------
   0.509E-07 -.367E-07 0.122E-06   0.000E+00 0.000E+00 0.000E+00   0.411E-07 -.681E-07 0.981E-07   0.383E-07 0.794E-07 -.768E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92033      4.70893      4.82271        -0.462924     -1.691985     -1.030721
      5.07967      5.29107      5.17729         0.462924      1.691985      1.030721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444152 eV

  energy  without entropy=       -6.72444152  energy(sigma->0) =       -6.72444152
 d Force =-0.1432494E-05[ 0.340E-03,-0.343E-03]  d Energy =-0.1490446E-05 0.580E-07
 d Force =-0.3881927E-05[ 0.493E-02,-0.494E-02]  d Ewald  =-0.3883181E-05 0.125E-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  =        -6.724442  see above
  kinetic energy EKIN   =         0.024362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.71 K)
  nose potential ES     =        -0.000093
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700166 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      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.5158: real time      2.5181


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0755
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.1167: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4110

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2798931E-05  (-0.6201380E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.13542E-04    rms(broyden)= 0.13306E-04
  rms(prec ) = 0.21463E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459595
  -Hartree energ DENC   =       -28.38065778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683692
  PAW double counting   =        26.92467039      -26.98423482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443850 eV

  energy without entropy =       -6.72443850  energy(sigma->0) =       -6.72443850


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1781: real time      0.1782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4556708E-06  (-0.9791670E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459595
  -Hartree energ DENC   =       -28.38056551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682302
  PAW double counting   =        26.92440428      -26.98396802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10941510
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443895 eV

  energy without entropy =       -6.72443895  energy(sigma->0) =       -6.72443895


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3709     alpha+bet : -0.0552

 val. band max:      -10.5547075491   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650162255   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3896913236
 Fermi energy:       -10.4752866856

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1650      0.00000
      3       0.5270      0.00000
      4       0.9757      0.00000
      5       0.9856      0.00000
      6       1.3543      0.00000
      7       1.3696      0.00000
      8       1.3936      0.00000
      9       1.9647      0.00000
     10       2.2805      0.00000
     11       2.2968      0.00000
     12       2.7215      0.00000
     13       2.7335      0.00000
     14       2.7672      0.00000
     15       2.8472      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
 -2.344  -4.041  -0.009  -0.005  -0.003
 -4.041  -6.881  -0.019  -0.011  -0.005
 -0.009  -0.019  -0.319   0.010   0.005
 -0.005  -0.011   0.010  -0.330   0.003
 -0.003  -0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.363   0.210   0.099
 -0.392   0.052  -0.048  -0.028  -0.013
  0.363  -0.048   0.044   0.026   0.012
  0.210  -0.028   0.026   0.015   0.007
  0.099  -0.013   0.012   0.007   0.003


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1211: real time      0.1211
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1194: 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      -1.63649    11.88334     2.16774     3.98411     8.42787     2.30675
  Hartree     8.86914    10.25281     9.25848     0.40084     0.84791     0.23209
  E(xc)      -6.10843    -5.96772    -6.06884     0.04163     0.08806     0.02410
  Local     -16.87258   -25.63091   -19.33707    -2.56693    -5.42997    -1.48623
  n-local    -5.73538    -6.47493    -5.94356    -0.21884    -0.46290    -0.12669
  augment     0.29625     0.23217     0.27823    -0.01898    -0.04011    -0.01099
  Kinetic    21.22456    16.67046    19.94309    -1.34727    -2.85000    -0.78003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04680     0.97497     0.30782     0.27457     0.58086     0.15899
  in kB       0.07498     1.56208     0.49319     0.43990     0.93065     0.25474
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.076       1.580       0.552       0.445       0.898       0.246

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.496E+01 0.181E+02 0.105E+02   -.676E+01 -.247E+02 -.143E+02   0.134E+01 0.489E+01 0.283E+01   0.585E-05 0.193E-04 0.136E-04
   -.496E+01 -.181E+02 -.105E+02   0.676E+01 0.247E+02 0.143E+02   -.134E+01 -.489E+01 -.283E+01   -.604E-05 -.203E-04 -.142E-04
 -----------------------------------------------------------------------------------------------
   0.408E-06 0.844E-06 0.660E-06   0.000E+00 0.000E+00 0.000E+00   0.137E-06 0.633E-07 0.131E-06   -.194E-06 -.103E-05 -.516E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91933      4.70526      4.82935        -0.468724     -1.713413     -0.992087
      5.08067      5.29474      5.17065         0.468724      1.713412      0.992088
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443895 eV

  energy  without entropy=       -6.72443895  energy(sigma->0) =       -6.72443895
 d Force =-0.1462387E-05[ 0.340E-03,-0.343E-03]  d Energy =-0.2563257E-05 0.110E-05
 d Force =-0.4146070E-05[ 0.492E-02,-0.492E-02]  d Ewald  =-0.4147376E-05 0.131E-08
 


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


    POTLOK:  cpu time      0.1528: real time      0.1529


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.024303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.02 K)
  nose potential ES     =        -0.000031
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3247: real time      1.3265


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1010: real time      0.1010
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4182: real time      0.4183

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1489670E-05  (-0.5659259E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.13189E-04    rms(broyden)= 0.12872E-04
  rms(prec ) = 0.25516E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460033
  -Hartree energ DENC   =       -28.38050768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681559
  PAW double counting   =        26.92401071      -26.98357375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443701 eV

  energy without entropy =       -6.72443701  energy(sigma->0) =       -6.72443701


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1714: real time      0.1715

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4713728E-06  (-0.1924468E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460033
  -Hartree energ DENC   =       -28.38058881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682706
  PAW double counting   =        26.92418874      -26.98375237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939886
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443748 eV

  energy without entropy =       -6.72443748  energy(sigma->0) =       -6.72443748


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3724     alpha+bet : -0.0552

 val. band max:      -10.5546994296   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665751323   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3881242973
 Fermi energy:       -10.4752622609

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1666      0.00000
      3       0.5273      0.00000
      4       0.9743      0.00000
      5       0.9838      0.00000
      6       1.3528      0.00000
      7       1.3716      0.00000
      8       1.3894      0.00000
      9       1.9688      0.00000
     10       2.2756      0.00000
     11       2.2891      0.00000
     12       2.7221      0.00000
     13       2.7325      0.00000
     14       2.7624      0.00000
     15       2.8442      0.00000
     16       2.8713      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009  -0.005  -0.003
 -4.041  -6.881  -0.019  -0.010  -0.005
 -0.009  -0.019  -0.318   0.010   0.005
 -0.005  -0.010   0.010  -0.331   0.003
 -0.003  -0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.367   0.202   0.100
 -0.392   0.052  -0.049  -0.027  -0.013
  0.367  -0.049   0.045   0.025   0.012
  0.202  -0.027   0.025   0.014   0.007
  0.100  -0.013   0.012   0.007   0.003


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


    CHARGE:  cpu time      0.1218: real time      0.1218
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1109
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.61031    12.23554     1.78937     4.07975     8.19284     2.24222
  Hartree     8.87182    10.28886     9.21976     0.41046     0.82427     0.22559
  E(xc)      -6.10816    -5.96406    -6.07278     0.04263     0.08561     0.02343
  Local     -16.88954   -25.85908   -19.09196    -2.62854    -5.27855    -1.44465
  n-local    -5.73682    -6.49420    -5.92286    -0.22409    -0.44999    -0.12315
  augment     0.29612     0.23052     0.27999    -0.01944    -0.03900    -0.01068
  Kinetic    21.21575    16.55184    20.07056    -1.37961    -2.77053    -0.75821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04860     0.99918     0.28183     0.28115     0.56465     0.15455
  in kB       0.07787     1.60086     0.45154     0.45046     0.90467     0.24761
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.079       1.617       0.512       0.455       0.873       0.239

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.502E+01 0.183E+02 0.101E+02   -.684E+01 -.250E+02 -.137E+02   0.135E+01 0.495E+01 0.272E+01   0.644E-05 0.180E-04 0.152E-04
   -.502E+01 -.183E+02 -.101E+02   0.684E+01 0.250E+02 0.137E+02   -.135E+01 -.495E+01 -.272E+01   -.575E-05 -.179E-04 -.149E-04
 -----------------------------------------------------------------------------------------------
   -.112E-05 -.112E-05 0.121E-05   0.000E+00 0.000E+00 0.000E+00   -.291E-06 -.363E-06 0.412E-06   0.695E-06 0.737E-07 0.266E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91837      4.70173      4.83607        -0.474288     -1.733937     -0.952951
      5.08163      5.29827      5.16393         0.474287      1.733935      0.952953
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443748 eV

  energy  without entropy=       -6.72443748  energy(sigma->0) =       -6.72443748
 d Force =-0.8980023E-06[ 0.340E-03,-0.342E-03]  d Energy =-0.1473968E-05 0.576E-06
 d Force =-0.4375842E-05[ 0.491E-02,-0.492E-02]  d Ewald  =-0.4377194E-05 0.135E-08
 


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


    POTLOK:  cpu time      0.1537: real time      0.1537


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.024268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.62 K)
  nose potential ES     =         0.000005
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.3128: real time      1.3147


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0764
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1020: real time      0.1020
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4229: real time      0.4231

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6377431E-06  (-0.5789866E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448708 magnetization 

 Broyden mixing:
  rms(total) = 0.22691E-04    rms(broyden)= 0.22542E-04
  rms(prec ) = 0.38849E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460490
  -Hartree energ DENC   =       -28.38068547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684201
  PAW double counting   =        26.92490110      -26.98446526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10932008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443637 eV

  energy without entropy =       -6.72443637  energy(sigma->0) =       -6.72443637


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0655: 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      0.1637: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4497682E-06  (-0.9016617E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460490
  -Hartree energ DENC   =       -28.38052739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681828
  PAW double counting   =        26.92460938      -26.98417269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443682 eV

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


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3736     alpha+bet : -0.0552

 val. band max:      -10.5547278664   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681239068   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3866039596
 Fermi energy:       -10.4752676918

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1681      0.00000
      3       0.5270      0.00000
      4       0.9745      0.00000
      5       0.9818      0.00000
      6       1.3519      0.00000
      7       1.3697      0.00000
      8       1.3879      0.00000
      9       1.9725      0.00000
     10       2.2691      0.00000
     11       2.2853      0.00000
     12       2.7226      0.00000
     13       2.7338      0.00000
     14       2.7577      0.00000
     15       2.8417      0.00000
     16       2.8752      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.005  -0.003
 -4.041  -6.881  -0.019  -0.010  -0.005
 -0.010  -0.019  -0.318   0.010   0.005
 -0.005  -0.010   0.010  -0.331   0.003
 -0.003  -0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.371   0.193   0.102
 -0.393   0.052  -0.049  -0.026  -0.013
  0.371  -0.049   0.046   0.024   0.013
  0.193  -0.026   0.024   0.013   0.007
  0.102  -0.013   0.013   0.007   0.003


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


    CHARGE:  cpu time      0.1232: real time      0.1232
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1193: real time      0.1193
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.58493    12.57730     1.42223     4.17250     7.94227     2.17343
  Hartree     8.87442    10.32384     9.18219     0.41979     0.79906     0.21867
  E(xc)      -6.10788    -5.96049    -6.07659     0.04360     0.08299     0.02271
  Local     -16.90599   -26.08048   -18.85412    -2.68831    -5.11711    -1.40034
  n-local    -5.73821    -6.51289    -5.90278    -0.22919    -0.43624    -0.11937
  augment     0.29600     0.22892     0.28172    -0.01988    -0.03781    -0.01035
  Kinetic    21.20720    16.43672    20.19423    -1.41097    -2.68580    -0.73495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05034     1.02267     0.25662     0.28754     0.54736     0.14981
  in kB       0.08066     1.63850     0.41115     0.46070     0.87697     0.24003
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.082       1.654       0.473       0.465       0.846       0.232

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.507E+01 0.185E+02 0.965E+01   -.692E+01 -.253E+02 -.132E+02   0.137E+01 0.500E+01 0.261E+01   0.336E-05 0.546E-05 0.108E-04
   -.507E+01 -.185E+02 -.965E+01   0.692E+01 0.253E+02 0.132E+02   -.137E+01 -.500E+01 -.261E+01   -.293E-05 -.531E-05 -.100E-04
 -----------------------------------------------------------------------------------------------
   -.781E-06 -.258E-06 -.933E-06   0.000E+00 0.000E+00 0.000E+00   -.276E-06 0.694E-07 -.289E-06   0.435E-06 0.146E-06 0.835E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91745      4.69834      4.84287        -0.479646     -1.753630     -0.913370
      5.08255      5.30166      5.15713         0.479645      1.753630      0.913370
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000000


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



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

  energy  without entropy=       -6.72443682  energy(sigma->0) =       -6.72443682
 d Force =-0.1270027E-07[ 0.341E-03,-0.341E-03]  d Energy =-0.6593477E-06 0.647E-06
 d Force =-0.4570330E-05[ 0.490E-02,-0.491E-02]  d Ewald  =-0.4571714E-05 0.138E-08
 


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


    POTLOK:  cpu time      0.1529: 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  =        -6.724437  see above
  kinetic energy EKIN   =         0.024258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.50 K)
  nose potential ES     =         0.000015
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      1.3072: real time      1.3092


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0752
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1027
    MIXING:  cpu time      0.1218: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4228: real time      0.4229

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1521986E-05  (-0.4474737E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.14651E-04    rms(broyden)= 0.14410E-04
  rms(prec ) = 0.26811E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460964
  -Hartree energ DENC   =       -28.38030131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678460
  PAW double counting   =        26.92556052      -26.98512284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965493
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443789 eV

  energy without entropy =       -6.72443789  energy(sigma->0) =       -6.72443789


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1642: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2811529E-06  (-0.4361418E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460964
  -Hartree energ DENC   =       -28.38037801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679576
  PAW double counting   =        26.92573957      -26.98530243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958913
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443817 eV

  energy without entropy =       -6.72443817  energy(sigma->0) =       -6.72443817


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3744     alpha+bet : -0.0552

 val. band max:      -10.5547945661   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689333922   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3858611740
 Fermi energy:       -10.4753470101

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1689      0.00000
      3       0.5262      0.00000
      4       0.9753      0.00000
      5       0.9794      0.00000
      6       1.3565      0.00000
      7       1.3637      0.00000
      8       1.3863      0.00000
      9       1.9790      0.00000
     10       2.2611      0.00000
     11       2.2861      0.00000
     12       2.7218      0.00000
     13       2.7359      0.00000
     14       2.7545      0.00000
     15       2.8486      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
 -2.344  -4.041  -0.010  -0.005  -0.003
 -4.041  -6.881  -0.019  -0.010  -0.005
 -0.010  -0.019  -0.317   0.009   0.005
 -0.005  -0.010   0.009  -0.331   0.003
 -0.003  -0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.375   0.185   0.103
 -0.392   0.052  -0.050  -0.024  -0.014
  0.375  -0.050   0.047   0.023   0.013
  0.185  -0.024   0.023   0.012   0.006
  0.103  -0.014   0.013   0.006   0.004


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


    CHARGE:  cpu time      0.1250: real time      0.1250
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1193: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56039    12.90818     1.06682     4.26226     7.67650     2.10049
  Hartree     8.87695    10.35773     9.14583     0.42882     0.77233     0.21134
  E(xc)      -6.10760    -5.95703    -6.08026     0.04454     0.08021     0.02195
  Local     -16.92190   -26.29486   -18.62389    -2.74614    -4.94590    -1.35335
  n-local    -5.73957    -6.53101    -5.88335    -0.23412    -0.42164    -0.11536
  augment     0.29588     0.22737     0.28341    -0.02030    -0.03655    -0.01000
  Kinetic    21.19900    16.32531    20.31401    -1.44134    -2.59594    -0.71029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05211     1.04543     0.23231     0.29371     0.52900     0.14478
  in kB       0.08349     1.67497     0.37219     0.47058     0.84755     0.23197
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.085       1.689       0.435       0.474       0.818       0.224

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.513E+01 0.187E+02 0.923E+01   -.699E+01 -.256E+02 -.126E+02   0.138E+01 0.506E+01 0.249E+01   -.613E-05 -.259E-04 -.712E-05
   -.513E+01 -.187E+02 -.923E+01   0.699E+01 0.256E+02 0.126E+02   -.138E+01 -.506E+01 -.249E+01   0.563E-05 0.260E-04 0.678E-05
 -----------------------------------------------------------------------------------------------
   0.415E-06 -.541E-06 0.222E-06   0.000E+00 0.000E+00 0.000E+00   0.114E-06 -.166E-06 0.535E-07   -.499E-06 0.904E-07 -.340E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91657      4.69510      4.84975        -0.484758     -1.772377     -0.873324
      5.08343      5.30490      5.15025         0.484758      1.772376      0.873323
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443817 eV

  energy  without entropy=       -6.72443817  energy(sigma->0) =       -6.72443817
 d Force = 0.8019059E-06[ 0.341E-03,-0.340E-03]  d Energy = 0.1353371E-05-0.551E-06
 d Force =-0.4728762E-05[ 0.490E-02,-0.491E-02]  d Ewald  =-0.4739957E-05 0.112E-07
 


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


    POTLOK:  cpu time      0.1527: real time      0.1527


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.024274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.69 K)
  nose potential ES     =        -0.000001
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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      0.0732: 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      1.3093: real time      1.3110


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4173: real time      0.4174

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1675790E-05  (-0.3473806E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.13253E-04    rms(broyden)= 0.12971E-04
  rms(prec ) = 0.19436E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461449
  -Hartree energ DENC   =       -28.38057714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682532
  PAW double counting   =        26.92814972      -26.98771470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942369
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443957 eV

  energy without entropy =       -6.72443957  energy(sigma->0) =       -6.72443957


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1706

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2633972E-06  (-0.1747054E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461449
  -Hartree energ DENC   =       -28.38053541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681879
  PAW double counting   =        26.92797633      -26.98754065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443983 eV

  energy without entropy =       -6.72443983  energy(sigma->0) =       -6.72443983


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3715     alpha+bet : -0.0552

 val. band max:      -10.5547299102   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1657531703   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3889767399
 Fermi energy:       -10.4752104225

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1658      0.00000
      3       0.5259      0.00000
      4       0.9755      0.00000
      5       0.9839      0.00000
      6       1.3363      0.00000
      7       1.3789      0.00000
      8       1.4000      0.00000
      9       1.9662      0.00000
     10       2.2832      0.00000
     11       2.2955      0.00000
     12       2.7159      0.00000
     13       2.7395      0.00000
     14       2.7641      0.00000
     15       2.8370      0.00000
     16       2.8852      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.005  -0.003
 -4.041  -6.881  -0.019  -0.009  -0.005
 -0.010  -0.019  -0.317   0.009   0.005
 -0.005  -0.009   0.009  -0.332   0.002
 -0.003  -0.005   0.005   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.379   0.176   0.104
 -0.393   0.052  -0.050  -0.023  -0.014
  0.379  -0.050   0.048   0.023   0.013
  0.176  -0.023   0.023   0.010   0.006
  0.104  -0.014   0.013   0.006   0.004


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


    CHARGE:  cpu time      0.1317: real time      0.1318
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1121
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53672    13.22769     0.72364     4.34888     7.39589     2.02350
  Hartree     8.87935    10.39041     9.11068     0.43754     0.74409     0.20359
  E(xc)      -6.10739    -5.95372    -6.08386     0.04544     0.07728     0.02114
  Local     -16.93722   -26.50182   -18.40156    -2.80194    -4.76509    -1.30374
  n-local    -5.74085    -6.54848    -5.86457    -0.23888    -0.40623    -0.11113
  augment     0.29576     0.22585     0.28505    -0.02071    -0.03522    -0.00964
  Kinetic    21.19096    16.21763    20.42955    -1.47063    -2.50104    -0.68425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05364     1.06731     0.20868     0.29969     0.50968     0.13948
  in kB       0.08594     1.71001     0.33434     0.48016     0.81659     0.22348
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.087       1.723       0.398       0.484       0.788       0.216

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

  length of vectors
    10.000000000 10.000000000 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 0.881E+01   -.707E+01 -.258E+02 -.120E+02   0.140E+01 0.511E+01 0.238E+01   0.478E-05 0.195E-04 0.686E-05
   -.518E+01 -.189E+02 -.881E+01   0.707E+01 0.258E+02 0.120E+02   -.140E+01 -.511E+01 -.238E+01   -.471E-05 -.201E-04 -.740E-05
 -----------------------------------------------------------------------------------------------
   0.985E-06 0.106E-05 0.563E-06   0.000E+00 0.000E+00 0.000E+00   0.198E-06 0.164E-06 0.678E-07   0.662E-07 -.651E-06 -.535E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91573      4.69200      4.85669        -0.489672     -1.790372     -0.832941
      5.08427      5.30800      5.14331         0.489673      1.790372      0.832941
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443983 eV

  energy  without entropy=       -6.72443983  energy(sigma->0) =       -6.72443983
 d Force = 0.1045922E-05[ 0.342E-03,-0.339E-03]  d Energy = 0.1658035E-05-0.612E-06
 d Force =-0.4850224E-05[ 0.491E-02,-0.492E-02]  d Ewald  =-0.4851657E-05 0.143E-08
 


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


    POTLOK:  cpu time      0.1526: real time      0.1526


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.024314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.16 K)
  nose potential ES     =        -0.000043
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700165 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    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      1.3185: real time      1.3208


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0739
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1140
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4217: real time      0.4219

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9138681E-06  (-0.3273019E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.14750E-04    rms(broyden)= 0.14512E-04
  rms(prec ) = 0.34085E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461942
  -Hartree energ DENC   =       -28.38030649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678578
  PAW double counting   =        26.92929933      -26.98886080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966233
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443866 eV

  energy without entropy =       -6.72443866  energy(sigma->0) =       -6.72443866


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0429
       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) :-0.4479312E-06  (-0.1146493E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461942
  -Hartree energ DENC   =       -28.38031258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678620
  PAW double counting   =        26.92942189      -26.98898386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443910 eV

  energy without entropy =       -6.72443910  energy(sigma->0) =       -6.72443910


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3780     alpha+bet : -0.0552

 val. band max:      -10.5548283007   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715764732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3832518275
 Fermi energy:       -10.4753882295

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1716      0.00000
      3       0.5270      0.00000
      4       0.9748      0.00000
      5       0.9793      0.00000
      6       1.3352      0.00000
      7       1.3763      0.00000
      8       1.3827      0.00000
      9       1.9470      0.00000
     10       2.2782      0.00000
     11       2.2939      0.00000
     12       2.7160      0.00000
     13       2.7343      0.00000
     14       2.7594      0.00000
     15       2.8277      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
 -2.344  -4.041  -0.010  -0.004  -0.003
 -4.041  -6.881  -0.020  -0.009  -0.005
 -0.010  -0.020  -0.317   0.009   0.005
 -0.004  -0.009   0.009  -0.332   0.002
 -0.003  -0.005   0.005   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.383   0.168   0.105
 -0.393   0.052  -0.051  -0.022  -0.014
  0.383  -0.051   0.049   0.022   0.014
  0.168  -0.022   0.022   0.009   0.006
  0.105  -0.014   0.014   0.006   0.004


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


    CHARGE:  cpu time      0.1262: real time      0.1262
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.51395    13.53535     0.39321     4.43224     7.10080     1.94256
  Hartree     8.88171    10.42193     9.07690     0.44592     0.71441     0.19545
  E(xc)      -6.10711    -5.95049    -6.08726     0.04631     0.07420     0.02030
  Local     -16.95200   -26.70117   -18.18754    -2.85566    -4.57499    -1.25159
  n-local    -5.74212    -6.56534    -5.84651    -0.24346    -0.39003    -0.10668
  augment     0.29565     0.22438     0.28664    -0.02110    -0.03381    -0.00926
  Kinetic    21.18338    16.11409    20.54093    -1.49883    -2.40126    -0.65688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05531     1.08850     0.18613     0.30542     0.48931     0.13390
  in kB       0.08862     1.74396     0.29822     0.48934     0.78397     0.21453
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.089       1.756       0.364       0.492       0.756       0.207

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.523E+01 0.191E+02 0.837E+01   -.713E+01 -.261E+02 -.114E+02   0.141E+01 0.516E+01 0.226E+01   -.118E-04 -.358E-04 -.213E-04
   -.523E+01 -.191E+02 -.837E+01   0.713E+01 0.261E+02 0.114E+02   -.141E+01 -.516E+01 -.226E+01   0.120E-04 0.363E-04 0.213E-04
 -----------------------------------------------------------------------------------------------
   -.508E-06 -.981E-06 -.468E-06   0.000E+00 0.000E+00 0.000E+00   -.109E-06 -.104E-06 -.688E-07   0.244E-06 0.569E-06 0.383E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91494      4.68905      4.86372        -0.494316     -1.807429     -0.792075
      5.08506      5.31095      5.13628         0.494316      1.807428      0.792074
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443910 eV

  energy  without entropy=       -6.72443910  energy(sigma->0) =       -6.72443910
 d Force = 0.8325408E-06[ 0.342E-03,-0.340E-03]  d Energy =-0.7293341E-06 0.156E-05
 d Force =-0.4933775E-05[ 0.492E-02,-0.493E-02]  d Ewald  =-0.4935222E-05 0.145E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.024379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.90 K)
  nose potential ES     =        -0.000110
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3088: real time      1.3106


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0733
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1136: real time      0.1136
    MIXING:  cpu time      0.1168: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time      0.4191: real time      0.4192

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2134321E-05  (-0.3512983E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.28728E-04    rms(broyden)= 0.28600E-04
  rms(prec ) = 0.57881E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462441
  -Hartree energ DENC   =       -28.38031609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678793
  PAW double counting   =        26.93165170      -26.99121380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965709
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443652 eV

  energy without entropy =       -6.72443652  energy(sigma->0) =       -6.72443652


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8220098E-06  (-0.7502667E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462441
  -Hartree energ DENC   =       -28.38045752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680809
  PAW double counting   =        26.93196447      -26.99152764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443734 eV

  energy without entropy =       -6.72443734  energy(sigma->0) =       -6.72443734


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3811     alpha+bet : -0.0552

 val. band max:      -10.5547677862   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744894502   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3802783359
 Fermi energy:       -10.4753629782

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1745      0.00000
      3       0.5287      0.00000
      4       0.9733      0.00000
      5       0.9768      0.00000
      6       1.3332      0.00000
      7       1.3704      0.00000
      8       1.3802      0.00000
      9       1.9405      0.00000
     10       2.2702      0.00000
     11       2.2951      0.00000
     12       2.7170      0.00000
     13       2.7330      0.00000
     14       2.7558      0.00000
     15       2.8245      0.00000
     16       2.8658      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.004  -0.003
 -4.041  -6.881  -0.020  -0.008  -0.005
 -0.010  -0.020  -0.316   0.008   0.005
 -0.004  -0.008   0.008  -0.333   0.002
 -0.003  -0.005   0.005   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.386   0.159   0.106
 -0.392   0.052  -0.051  -0.021  -0.014
  0.386  -0.051   0.050   0.021   0.014
  0.159  -0.021   0.021   0.009   0.006
  0.106  -0.014   0.014   0.006   0.004


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


    CHARGE:  cpu time      0.1278: real time      0.1278
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49212    13.83067     0.07607     4.51221     6.79161     1.85777
  Hartree     8.88394    10.45213     9.04444     0.45397     0.68330     0.18692
  E(xc)      -6.10691    -5.94744    -6.09058     0.04715     0.07097     0.01941
  Local     -16.96613   -26.89246   -17.98208    -2.90719    -4.37578    -1.19696
  n-local    -5.74331    -6.58149    -5.82915    -0.24785    -0.37305    -0.10202
  augment     0.29554     0.22296     0.28817    -0.02149    -0.03234    -0.00885
  Kinetic    21.17601    16.01461    20.64772    -1.52587    -2.29670    -0.62821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05676     1.10873     0.16433     0.31093     0.46800     0.12806
  in kB       0.09094     1.77638     0.26329     0.49816     0.74983     0.20518
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.092       1.787       0.330       0.501       0.723       0.198

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.527E+01 0.193E+02 0.794E+01   -.720E+01 -.263E+02 -.108E+02   0.142E+01 0.520E+01 0.214E+01   -.395E-05 -.320E-05 -.844E-05
   -.527E+01 -.193E+02 -.794E+01   0.720E+01 0.263E+02 0.108E+02   -.142E+01 -.520E+01 -.214E+01   0.326E-05 0.248E-05 0.827E-05
 -----------------------------------------------------------------------------------------------
   0.797E-06 0.129E-05 -.467E-06   0.000E+00 0.000E+00 0.000E+00   0.160E-06 0.213E-06 -.210E-06   -.686E-06 -.714E-06 -.175E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91418      4.68624      4.87082        -0.498732     -1.823719     -0.750811
      5.08582      5.31376      5.12918         0.498732      1.823720      0.750810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443734 eV

  energy  without entropy=       -6.72443734  energy(sigma->0) =       -6.72443734
 d Force = 0.5283497E-06[ 0.343E-03,-0.342E-03]  d Energy =-0.1760242E-05 0.229E-05
 d Force =-0.4978891E-05[ 0.493E-02,-0.494E-02]  d Ewald  =-0.4980343E-05 0.145E-08
 


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


    POTLOK:  cpu time      0.1528: real time      0.1528


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.024465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.91 K)
  nose potential ES     =        -0.000201
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3046: real time      1.3062


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.1170: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4227

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1864314E-05  (-0.3351307E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.24416E-04    rms(broyden)= 0.24257E-04
  rms(prec ) = 0.44571E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462939
  -Hartree energ DENC   =       -28.38079534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685537
  PAW double counting   =        26.93467375      -26.99423997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10924802
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443839 eV

  energy without entropy =       -6.72443839  energy(sigma->0) =       -6.72443839


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1632: real time      0.1634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5413386E-06  (-0.9127064E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462939
  -Hartree energ DENC   =       -28.38064981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683391
  PAW double counting   =        26.93431505      -26.99387997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10937392
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443893 eV

  energy without entropy =       -6.72443893  energy(sigma->0) =       -6.72443893


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3744     alpha+bet : -0.0552

 val. band max:      -10.5546869613   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683780968   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3863088645
 Fermi energy:       -10.4752532429

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1684      0.00000
      3       0.5305      0.00000
      4       0.9753      0.00000
      5       0.9776      0.00000
      6       1.3463      0.00000
      7       1.3748      0.00000
      8       1.3860      0.00000
      9       1.9542      0.00000
     10       2.2755      0.00000
     11       2.3004      0.00000
     12       2.7242      0.00000
     13       2.7350      0.00000
     14       2.7564      0.00000
     15       2.8395      0.00000
     16       2.8707      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.004  -0.003
 -4.041  -6.881  -0.020  -0.008  -0.005
 -0.010  -0.020  -0.316   0.008   0.006
 -0.004  -0.008   0.008  -0.333   0.002
 -0.003  -0.005   0.006   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.389   0.150   0.107
 -0.393   0.052  -0.051  -0.020  -0.014
  0.389  -0.051   0.051   0.020   0.014
  0.150  -0.020   0.020   0.008   0.005
  0.107  -0.014   0.014   0.005   0.004


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


    CHARGE:  cpu time      0.1321: real time      0.1321
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47126    14.11313    -0.22724     4.58866     6.46869     1.76925
  Hartree     8.88604    10.48101     9.01337     0.46166     0.65080     0.17801
  E(xc)      -6.10672    -5.94452    -6.09378     0.04795     0.06759     0.01849
  Local     -16.97963   -27.07539   -17.78556    -2.95643    -4.16771    -1.13992
  n-local    -5.74444    -6.59692    -5.81253    -0.25205    -0.35532    -0.09716
  augment     0.29544     0.22160     0.28961    -0.02186    -0.03081    -0.00842
  Kinetic    21.16888    15.91939    20.74980    -1.55171    -2.18748    -0.59827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05806     1.12804     0.14341     0.31621     0.44577     0.12198
  in kB       0.09303     1.80732     0.22977     0.50663     0.71421     0.19544
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.094       1.817       0.298       0.509       0.689       0.189

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.532E+01 0.194E+02 0.750E+01   -.726E+01 -.265E+02 -.102E+02   0.144E+01 0.525E+01 0.202E+01   0.114E-04 0.470E-04 0.130E-04
   -.532E+01 -.194E+02 -.750E+01   0.726E+01 0.265E+02 0.102E+02   -.144E+01 -.525E+01 -.202E+01   -.111E-04 -.476E-04 -.137E-04
 -----------------------------------------------------------------------------------------------
   -.282E-06 0.402E-06 0.799E-06   0.000E+00 0.000E+00 0.000E+00   -.348E-07 0.244E-07 0.216E-06   0.270E-06 -.633E-06 -.747E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91346      4.68357      4.87800        -0.502942     -1.839248     -0.709149
      5.08654      5.31643      5.12200         0.502942      1.839248      0.709149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443893 eV

  energy  without entropy=       -6.72443893  energy(sigma->0) =       -6.72443893
 d Force = 0.4576089E-07[ 0.343E-03,-0.343E-03]  d Energy = 0.1583643E-05-0.154E-05
 d Force =-0.4984971E-05[ 0.495E-02,-0.496E-02]  d Ewald  =-0.4986417E-05 0.145E-08
 


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


    POTLOK:  cpu time      0.1537: real time      0.1537


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.024574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.16 K)
  nose potential ES     =        -0.000315
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0082
     LOOP+:  cpu time      1.3150: real time      1.3169


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1127
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4246

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1546599E-05  (-0.4443599E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.15159E-04    rms(broyden)= 0.14922E-04
  rms(prec ) = 0.23655E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463434
  -Hartree energ DENC   =       -28.38031969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678566
  PAW double counting   =        26.93499404      -26.99455587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443993 eV

  energy without entropy =       -6.72443993  energy(sigma->0) =       -6.72443993


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2496143E-06  (-0.1297344E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463434
  -Hartree energ DENC   =       -28.38039080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679586
  PAW double counting   =        26.93520177      -26.99476446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444018 eV

  energy without entropy =       -6.72444018  energy(sigma->0) =       -6.72444018


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3725     alpha+bet : -0.0552

 val. band max:      -10.5548016625   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668087660   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3879928965
 Fermi energy:       -10.4753155431

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1668      0.00000
      3       0.5283      0.00000
      4       0.9753      0.00000
      5       0.9781      0.00000
      6       1.3528      0.00000
      7       1.3714      0.00000
      8       1.3890      0.00000
      9       1.9817      0.00000
     10       2.2629      0.00000
     11       2.2868      0.00000
     12       2.7277      0.00000
     13       2.7343      0.00000
     14       2.7529      0.00000
     15       2.8448      0.00000
     16       2.8795      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.004  -0.003
 -4.041  -6.881  -0.020  -0.007  -0.006
 -0.010  -0.020  -0.316   0.007   0.006
 -0.004  -0.007   0.007  -0.333   0.002
 -0.003  -0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.393   0.141   0.107
 -0.392   0.052  -0.052  -0.019  -0.014
  0.393  -0.052   0.052   0.019   0.014
  0.141  -0.019   0.019   0.007   0.005
  0.107  -0.014   0.014   0.005   0.004


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


    CHARGE:  cpu time      0.1227: real time      0.1227
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1173: 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      -1.45141    14.38222    -0.51618     4.66144     6.13246     1.67710
  Hartree     8.88811    10.50859     8.98382     0.46898     0.61698     0.16874
  E(xc)      -6.10647    -5.94168    -6.09674     0.04871     0.06408     0.01752
  Local     -16.99251   -27.24979   -17.59840    -3.00333    -3.95110    -1.08055
  n-local    -5.74554    -6.61167    -5.79674    -0.25606    -0.33685    -0.09209
  augment     0.29535     0.22031     0.29097    -0.02220    -0.02921    -0.00798
  Kinetic    21.16230    15.82880    20.84726    -1.57633    -2.07379    -0.56711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05957     1.14654     0.12374     0.32121     0.42256     0.11562
  in kB       0.09544     1.83696     0.19825     0.51463     0.67701     0.18525
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.096       1.845       0.268       0.517       0.653       0.179

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.536E+01 0.196E+02 0.705E+01   -.731E+01 -.267E+02 -.962E+01   0.145E+01 0.529E+01 0.190E+01   -.642E-05 -.267E-04 -.912E-05
   -.536E+01 -.196E+02 -.705E+01   0.731E+01 0.267E+02 0.962E+01   -.145E+01 -.529E+01 -.190E+01   0.613E-05 0.279E-04 0.894E-05
 -----------------------------------------------------------------------------------------------
   -.160E-06 -.120E-05 -.352E-06   0.000E+00 0.000E+00 0.000E+00   -.658E-07 -.172E-06 -.128E-06   -.283E-06 0.120E-05 -.174E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91278      4.68106      4.88525        -0.506870     -1.853750     -0.666978
      5.08722      5.31894      5.11475         0.506869      1.853750      0.666978
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444018 eV

  energy  without entropy=       -6.72444018  energy(sigma->0) =       -6.72444018
 d Force =-0.5643302E-06[ 0.345E-03,-0.346E-03]  d Energy = 0.1254875E-05-0.182E-05
 d Force =-0.4951532E-05[ 0.498E-02,-0.499E-02]  d Ewald  =-0.4952964E-05 0.143E-08
 


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


    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  =        -6.724440  see above
  kinetic energy EKIN   =         0.024702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.65 K)
  nose potential ES     =        -0.000450
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3069: real time      1.3088


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0750
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.1171: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      0.4148: real time      0.4149

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5699354E-05  (-0.4115646E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.19483E-04    rms(broyden)= 0.19296E-04
  rms(prec ) = 0.56990E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463922
  -Hartree energ DENC   =       -28.38063375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683690
  PAW double counting   =        26.93675647      -26.99632245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939707
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443423 eV

  energy without entropy =       -6.72443423  energy(sigma->0) =       -6.72443423


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8945826E-06  (-0.6472209E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463922
  -Hartree energ DENC   =       -28.38058366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682862
  PAW double counting   =        26.93653156      -26.99609670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443513 eV

  energy without entropy =       -6.72443513  energy(sigma->0) =       -6.72443513


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3814     alpha+bet : -0.0552

 val. band max:      -10.5547203003   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762354966   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3784848037
 Fermi energy:       -10.4753243528

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1762      0.00000
      3       0.5242      0.00000
      4       0.9722      0.00000
      5       0.9791      0.00000
      6       1.3483      0.00000
      7       1.3514      0.00000
      8       1.3803      0.00000
      9       1.9730      0.00000
     10       2.2508      0.00000
     11       2.2788      0.00000
     12       2.7185      0.00000
     13       2.7311      0.00000
     14       2.7536      0.00000
     15       2.8360      0.00000
     16       2.8643      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.003  -0.003
 -4.041  -6.881  -0.020  -0.007  -0.006
 -0.010  -0.020  -0.315   0.007   0.006
 -0.003  -0.007   0.007  -0.334   0.002
 -0.003  -0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.395   0.132   0.108
 -0.392   0.052  -0.052  -0.017  -0.014
  0.395  -0.052   0.053   0.018   0.014
  0.132  -0.017   0.018   0.006   0.005
  0.108  -0.014   0.014   0.005   0.004


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


    CHARGE:  cpu time      0.1237: real time      0.1237
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1181: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.43262    14.63741    -0.79016     4.73042     5.78333     1.58144
  Hartree     8.89001    10.53469     8.95575     0.47592     0.58185     0.15911
  E(xc)      -6.10631    -5.93906    -6.09963     0.04943     0.06043     0.01652
  Local     -17.00467   -27.41506   -17.42088    -3.04777    -3.72615    -1.01892
  n-local    -5.74656    -6.62561    -5.78173    -0.25984    -0.31768    -0.08684
  augment     0.29526     0.21909     0.29224    -0.02252    -0.02756    -0.00753
  Kinetic    21.15589    15.74276    20.93950    -1.59966    -1.95573    -0.53476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06074     1.16395     0.10484     0.32597     0.39850     0.10903
  in kB       0.09731     1.86486     0.16798     0.52227     0.63847     0.17469
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.098       1.872       0.239       0.524       0.615       0.168

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

  length of vectors
    10.000000000 10.000000000 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 0.660E+01   -.737E+01 -.269E+02 -.901E+01   0.146E+01 0.533E+01 0.178E+01   0.719E-05 0.146E-04 0.141E-04
   -.540E+01 -.197E+02 -.660E+01   0.737E+01 0.269E+02 0.901E+01   -.146E+01 -.533E+01 -.178E+01   -.792E-05 -.172E-04 -.148E-04
 -----------------------------------------------------------------------------------------------
   0.276E-06 0.288E-05 0.130E-05   0.000E+00 0.000E+00 0.000E+00   -.779E-07 0.405E-06 0.285E-06   -.730E-06 -.254E-05 -.701E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91214      4.67869      4.89258        -0.510588     -1.867516     -0.624392
      5.08786      5.32131      5.10742         0.510587      1.867517      0.624393
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443513 eV

  energy  without entropy=       -6.72443513  energy(sigma->0) =       -6.72443513
 d Force =-0.1012820E-05[ 0.346E-03,-0.348E-03]  d Energy =-0.5054386E-05 0.404E-05
 d Force =-0.4878249E-05[ 0.501E-02,-0.502E-02]  d Ewald  =-0.4879658E-05 0.141E-08
 


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


    POTLOK:  cpu time      0.1537: real time      0.1537


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724435  see above
  kinetic energy EKIN   =         0.024848
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.35 K)
  nose potential ES     =        -0.000604
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.2972: real time      1.2989


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0740: real time      0.0741
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.1197: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4171: real time      0.4174

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2932345E-05  (-0.1746955E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.77562E-04    rms(broyden)= 0.77509E-04
  rms(prec ) = 0.94043E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464399
  -Hartree energ DENC   =       -28.37964333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42668698
  PAW double counting   =        26.93340832      -26.99296220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11025735
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443717 eV

  energy without entropy =       -6.72443717  energy(sigma->0) =       -6.72443717


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1634: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3977605E-06  (-0.1875161E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464399
  -Hartree energ DENC   =       -28.38003862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674426
  PAW double counting   =        26.93473281      -26.99429130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10991512
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443756 eV

  energy without entropy =       -6.72443756  energy(sigma->0) =       -6.72443756


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9628       2 -41.9628
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.5549575621   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1688672590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3860903031
 Fermi energy:       -10.4754726461

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5550      2.00000
      2      -0.1689      0.00000
      3       0.5270      0.00000
      4       0.9766      0.00000
      5       0.9801      0.00000
      6       1.3355      0.00000
      7       1.3774      0.00000
      8       1.3911      0.00000
      9       1.9477      0.00000
     10       2.2824      0.00000
     11       2.3013      0.00000
     12       2.7164      0.00000
     13       2.7336      0.00000
     14       2.7636      0.00000
     15       2.8255      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
 -2.344  -4.041  -0.010  -0.003  -0.003
 -4.041  -6.881  -0.020  -0.006  -0.006
 -0.010  -0.020  -0.315   0.007   0.006
 -0.003  -0.006   0.007  -0.334   0.002
 -0.003  -0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.398   0.123   0.109
 -0.392   0.052  -0.053  -0.016  -0.014
  0.398  -0.053   0.053   0.017   0.015
  0.123  -0.016   0.017   0.005   0.005
  0.109  -0.014   0.015   0.005   0.004


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


    CHARGE:  cpu time      0.1223: real time      0.1223
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1213: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.41491    14.87816    -1.04860     4.79544     5.42177     1.48241
  Hartree     8.89189    10.55941     8.92938     0.48247     0.54548     0.14915
  E(xc)      -6.10602    -5.93645    -6.10221     0.05011     0.05665     0.01549
  Local     -17.01619   -27.57117   -17.25351    -3.08969    -3.49322    -0.95511
  n-local    -5.74757    -6.63885    -5.76763    -0.26342    -0.29783    -0.08140
  augment     0.29517     0.21792     0.29344    -0.02283    -0.02584    -0.00706
  Kinetic    21.15017    15.66186    21.02678    -1.62168    -1.83346    -0.50127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06228     1.18064     0.08739     0.33039     0.37354     0.10220
  in kB       0.09978     1.89159     0.14002     0.52935     0.59848     0.16374
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.100       1.898       0.213       0.531       0.577       0.158

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.544E+01 0.199E+02 0.615E+01   -.742E+01 -.271E+02 -.839E+01   0.147E+01 0.537E+01 0.166E+01   -.352E-04 -.124E-03 -.378E-04
   -.544E+01 -.199E+02 -.615E+01   0.742E+01 0.271E+02 0.839E+01   -.147E+01 -.537E+01 -.166E+01   0.374E-04 0.133E-03 0.407E-04
 -----------------------------------------------------------------------------------------------
   -.315E-05 -.121E-04 -.392E-05   0.000E+00 0.000E+00 0.000E+00   -.261E-06 -.160E-05 -.519E-06   0.218E-05 0.934E-05 0.298E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91154      4.67647      4.89999        -0.514007     -1.880151     -0.581272
      5.08846      5.32353      5.10001         0.514006      1.880147      0.581271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000004     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443756 eV

  energy  without entropy=       -6.72443756  energy(sigma->0) =       -6.72443756
 d Force =-0.1231760E-05[ 0.348E-03,-0.351E-03]  d Energy = 0.2435523E-05-0.367E-05
 d Force =-0.4764939E-05[ 0.504E-02,-0.505E-02]  d Ewald  =-0.4766322E-05 0.138E-08
 


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


    POTLOK:  cpu time      0.1536: real time      0.1536


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.025011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.24 K)
  nose potential ES     =        -0.000775
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3026: real time      1.3045


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1065
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4186: real time      0.4187

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4621915E-05  (-0.2351294E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448703 magnetization 

 Broyden mixing:
  rms(total) = 0.91196E-04    rms(broyden)= 0.91153E-04
  rms(prec ) = 0.11989E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464860
  -Hartree energ DENC   =       -28.38145317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42695279
  PAW double counting   =        26.93842581      -26.99800069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10869231
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443254 eV

  energy without entropy =       -6.72443254  energy(sigma->0) =       -6.72443254


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8818375E-06  (-0.1387547E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448703 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464860
  -Hartree energ DENC   =       -28.38096073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42688054
  PAW double counting   =        26.93684207      -26.99641164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10911870
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443343 eV

  energy without entropy =       -6.72443343  energy(sigma->0) =       -6.72443343


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9622       2 -41.9622
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3814     alpha+bet : -0.0552

 val. band max:      -10.5545593493   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746819179   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3798774314
 Fermi energy:       -10.4751493171

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1747      0.00000
      3       0.5294      0.00000
      4       0.9721      0.00000
      5       0.9766      0.00000
      6       1.3291      0.00000
      7       1.3720      0.00000
      8       1.3811      0.00000
      9       1.9381      0.00000
     10       2.2726      0.00000
     11       2.2975      0.00000
     12       2.7177      0.00000
     13       2.7318      0.00000
     14       2.7561      0.00000
     15       2.8184      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
 -2.344  -4.041  -0.010  -0.003  -0.003
 -4.041  -6.881  -0.021  -0.006  -0.006
 -0.010  -0.021  -0.315   0.006   0.006
 -0.003  -0.006   0.006  -0.334   0.002
 -0.003  -0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.401   0.114   0.110
 -0.393   0.052  -0.053  -0.015  -0.014
  0.401  -0.053   0.054   0.015   0.015
  0.114  -0.015   0.015   0.004   0.004
  0.110  -0.014   0.015   0.004   0.004


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


    CHARGE:  cpu time      0.1329: real time      0.1329
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1111
    FORHAR:  cpu time      0.0158: real time      0.0158
    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      -1.39834    15.10390    -1.29091     4.85637     5.04827     1.38013
  Hartree     8.89346    10.58235     8.90446     0.48859     0.50790     0.13886
  E(xc)      -6.10603    -5.93427    -6.10491     0.05075     0.05276     0.01442
  Local     -17.02684   -27.71714   -17.09644    -3.12889    -3.25253    -0.88920
  n-local    -5.74840    -6.65109    -5.75428    -0.26676    -0.27730    -0.07578
  augment     0.29508     0.21682     0.29457    -0.02312    -0.02404    -0.00657
  Kinetic    21.14416    15.58554    21.10795    -1.64224    -1.70714    -0.46668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06285     1.19587     0.07019     0.33468     0.34790     0.09518
  in kB       0.10069     1.91599     0.11245     0.53621     0.55739     0.15249
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.101       1.922       0.187       0.538       0.537       0.147

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.547E+01 0.200E+02 0.569E+01   -.746E+01 -.273E+02 -.776E+01   0.148E+01 0.540E+01 0.153E+01   0.353E-04 0.141E-03 0.339E-04
   -.547E+01 -.200E+02 -.569E+01   0.746E+01 0.273E+02 0.776E+01   -.148E+01 -.540E+01 -.153E+01   -.385E-04 -.153E-03 -.375E-04
 -----------------------------------------------------------------------------------------------
   0.444E-05 0.155E-04 0.443E-05   0.000E+00 0.000E+00 0.000E+00   0.532E-06 0.189E-05 0.656E-06   -.321E-05 -.121E-04 -.357E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91099      4.67440      4.90747        -0.517333     -1.892464     -0.537798
      5.08901      5.32560      5.09253         0.517335      1.892470      0.537799
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000005      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443343 eV

  energy  without entropy=       -6.72443343  energy(sigma->0) =       -6.72443343
 d Force =-0.5665761E-06[ 0.352E-03,-0.353E-03]  d Energy =-0.4137838E-05 0.357E-05
 d Force =-0.4611679E-05[ 0.507E-02,-0.508E-02]  d Ewald  =-0.4613017E-05 0.134E-08
 


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


    POTLOK:  cpu time      0.1537: real time      0.1537


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724433  see above
  kinetic energy EKIN   =         0.025190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.31 K)
  nose potential ES     =        -0.000959
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0088
     LOOP+:  cpu time      1.3173: real time      1.3195


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4237: real time      0.4238

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1725364E-05  (-0.2513211E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.43771E-04    rms(broyden)= 0.43641E-04
  rms(prec ) = 0.82978E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465302
  -Hartree energ DENC   =       -28.38001590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674634
  PAW double counting   =        26.93233924      -26.99189817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10994178
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443082 eV

  energy without entropy =       -6.72443082  energy(sigma->0) =       -6.72443082


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1160: real time      0.1160
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.3987: real time      0.3989

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1110908E-05  (-0.2539348E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.25132E-04    rms(broyden)= 0.25123E-04
  rms(prec ) = 0.63988E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0614
  2.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465302
  -Hartree energ DENC   =       -28.38025685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678041
  PAW double counting   =        26.93310687      -26.99266826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443193 eV

  energy without entropy =       -6.72443193  energy(sigma->0) =       -6.72443193


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1159: real time      0.1160
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4126

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2346330E-05  (-0.1704485E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.10434E-04    rms(broyden)= 0.10433E-04
  rms(prec ) = 0.42052E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7548
  1.3086  2.2009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465302
  -Hartree energ DENC   =       -28.38054684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682013
  PAW double counting   =        26.93403490      -26.99359957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443428 eV

  energy without entropy =       -6.72443428  energy(sigma->0) =       -6.72443428


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1071
    MIXING:  cpu time      0.1201: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.3981: real time      0.3984

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3111983E-05  (-0.5228269E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.74986E-05    rms(broyden)= 0.74984E-05
  rms(prec ) = 0.17165E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1359
  6.2474  1.0320  2.1282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465302
  -Hartree energ DENC   =       -28.38056296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681984
  PAW double counting   =        26.93409262      -26.99365744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443739 eV

  energy without entropy =       -6.72443739  energy(sigma->0) =       -6.72443739


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




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0494: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1033: real time      0.1033
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.3950: real time      0.3951

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1008099E-05  (-0.3356448E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.20456E-05    rms(broyden)= 0.20455E-05
  rms(prec ) = 0.26126E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6091
  8.7742  1.0009  2.6119  2.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465302
  -Hartree energ DENC   =       -28.38048597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680810
  PAW double counting   =        26.93385826      -26.99342221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953603
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443840 eV

  energy without entropy =       -6.72443840  energy(sigma->0) =       -6.72443840


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




--------------------------------------- Iteration     60(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1707

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2969526E-07  (-0.2267697E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465302
  -Hartree energ DENC   =       -28.38048160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680774
  PAW double counting   =        26.93386436      -26.99342831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954007
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443842 eV

  energy without entropy =       -6.72443842  energy(sigma->0) =       -6.72443842


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3634     alpha+bet : -0.0552

 val. band max:      -10.5547700349   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1591093650   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3956606699
 Fermi energy:       -10.4752630176

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1591      0.00000
      3       0.5285      0.00000
      4       0.9796      0.00000
      5       0.9812      0.00000
      6       1.3647      0.00000
      7       1.3883      0.00000
      8       1.3910      0.00000
      9       1.9774      0.00000
     10       2.2967      0.00000
     11       2.3034      0.00000
     12       2.7268      0.00000
     13       2.7379      0.00000
     14       2.7632      0.00000
     15       2.8629      0.00000
     16       2.8830      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.003  -0.003
 -4.041  -6.881  -0.021  -0.005  -0.006
 -0.010  -0.021  -0.314   0.006   0.006
 -0.003  -0.005   0.006  -0.335   0.002
 -0.003  -0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.403   0.105   0.110
 -0.392   0.052  -0.053  -0.014  -0.015
  0.403  -0.053   0.055   0.014   0.015
  0.105  -0.014   0.014   0.004   0.004
  0.110  -0.015   0.015   0.004   0.004


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


    CHARGE:  cpu time      0.1238: real time      0.1238
    FORLOC:  cpu time      0.0092: real time      0.0093
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1115
    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      -1.38293    15.31409    -1.51650     4.91304     4.66334     1.27476
  Hartree     8.89510    10.60395     8.88143     0.49429     0.46917     0.12826
  E(xc)      -6.10577    -5.93200    -6.10716     0.05134     0.04873     0.01332
  Local     -17.03687   -27.85344   -16.95034    -3.16544    -3.00456    -0.82132
  n-local    -5.74928    -6.66265    -5.74197    -0.26988    -0.25617    -0.06999
  augment     0.29501     0.21582     0.29566    -0.02339    -0.02220    -0.00607
  Kinetic    21.13919    15.51488    21.18419    -1.66143    -1.57698    -0.43105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06419     1.21039     0.05505     0.33853     0.32133     0.08790
  in kB       0.10285     1.93926     0.08819     0.54239     0.51483     0.14084
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.103       1.944       0.164       0.544       0.496       0.136

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.550E+01 0.201E+02 0.522E+01   -.751E+01 -.275E+02 -.712E+01   0.149E+01 0.543E+01 0.141E+01   -.206E-06 -.789E-06 -.392E-06
   -.550E+01 -.201E+02 -.522E+01   0.751E+01 0.275E+02 0.712E+01   -.149E+01 -.543E+01 -.141E+01   0.218E-06 0.754E-06 0.381E-06
 -----------------------------------------------------------------------------------------------
   -.487E-08 -.107E-06 -.445E-07   0.000E+00 0.000E+00 0.000E+00   0.220E-08 -.142E-07 -.136E-07   0.123E-07 -.347E-07 -.108E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91048      4.67249      4.91503        -0.520272     -1.903397     -0.493781
      5.08952      5.32751      5.08497         0.520272      1.903397      0.493781
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443842 eV

  energy  without entropy=       -6.72443842  energy(sigma->0) =       -6.72443842
 d Force = 0.5000680E-06[ 0.355E-03,-0.354E-03]  d Energy = 0.4999815E-05-0.450E-05
 d Force =-0.4418770E-05[ 0.511E-02,-0.512E-02]  d Ewald  =-0.4420053E-05 0.128E-08
 


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


    POTLOK:  cpu time      0.1528: real time      0.1528


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.025381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.53 K)
  nose potential ES     =        -0.001154
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      2.9203: real time      2.9228


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1108: real time      0.1108
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4141: real time      0.4142

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1103160E-04  (-0.3861352E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.22751E-04    rms(broyden)= 0.22611E-04
  rms(prec ) = 0.93601E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465721
  -Hartree energ DENC   =       -28.38057922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683398
  PAW double counting   =        26.93237722      -26.99194224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442736 eV

  energy without entropy =       -6.72442736  energy(sigma->0) =       -6.72442736


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1130
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4103: real time      0.4105

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1873019E-05  (-0.3129610E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.19214E-04    rms(broyden)= 0.19205E-04
  rms(prec ) = 0.82696E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5994
  2.5994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465721
  -Hartree energ DENC   =       -28.38054069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682644
  PAW double counting   =        26.93223308      -26.99179773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949398
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442924 eV

  energy without entropy =       -6.72442924  energy(sigma->0) =       -6.72442924


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.3992: real time      0.3993

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9742139E-05  (-0.2022960E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.11517E-04    rms(broyden)= 0.11517E-04
  rms(prec ) = 0.18319E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3991
  1.0261  3.7721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465721
  -Hartree energ DENC   =       -28.38038169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679422
  PAW double counting   =        26.93168927      -26.99125204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443898 eV

  energy without entropy =       -6.72443898  energy(sigma->0) =       -6.72443898


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1708: real time      0.1709

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6369843E-06  (-0.1119396E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465721
  -Hartree energ DENC   =       -28.38042739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680018
  PAW double counting   =        26.93184023      -26.99140358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959270
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443962 eV

  energy without entropy =       -6.72443962  energy(sigma->0) =       -6.72443962


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




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

 val. band max:      -10.5547963502   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1597137385   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3950826117
 Fermi energy:       -10.4753004711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1597      0.00000
      3       0.5282      0.00000
      4       0.9788      0.00000
      5       0.9821      0.00000
      6       1.3596      0.00000
      7       1.3864      0.00000
      8       1.3965      0.00000
      9       1.9800      0.00000
     10       2.2947      0.00000
     11       2.2996      0.00000
     12       2.7248      0.00000
     13       2.7393      0.00000
     14       2.7642      0.00000
     15       2.8596      0.00000
     16       2.8811      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.002  -0.003
 -4.041  -6.881  -0.021  -0.005  -0.006
 -0.010  -0.021  -0.314   0.005   0.006
 -0.002  -0.005   0.005  -0.335   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.405   0.095   0.111
 -0.392   0.052  -0.054  -0.013  -0.015
  0.405  -0.054   0.055   0.013   0.015
  0.095  -0.013   0.013   0.003   0.004
  0.111  -0.015   0.015   0.004   0.004


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


    CHARGE:  cpu time      0.1235: real time      0.1235
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1106: real time      0.1107
    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      -1.36874    15.50816    -1.72476     4.96532     4.26758     1.16644
  Hartree     8.89656    10.62382     8.86013     0.49955     0.42936     0.11736
  E(xc)      -6.10561    -5.92997    -6.10932     0.05188     0.04459     0.01219
  Local     -17.04607   -27.97918   -16.81542    -3.19912    -2.74957    -0.75153
  n-local    -5.75007    -6.67327    -5.73057    -0.27276    -0.23443    -0.06404
  augment     0.29495     0.21489     0.29668    -0.02365    -0.02031    -0.00555
  Kinetic    21.13443    15.44952    21.25437    -1.67911    -1.44315    -0.39443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06520     1.22371     0.04085     0.34212     0.29406     0.08044
  in kB       0.10446     1.96060     0.06544     0.54814     0.47113     0.12888
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.105       1.965       0.143       0.549       0.453       0.124

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.553E+01 0.202E+02 0.475E+01   -.755E+01 -.276E+02 -.649E+01   0.149E+01 0.546E+01 0.128E+01   -.400E-05 -.151E-04 -.212E-05
   -.553E+01 -.202E+02 -.475E+01   0.755E+01 0.276E+02 0.649E+01   -.149E+01 -.546E+01 -.128E+01   0.598E-05 0.223E-04 0.358E-05
 -----------------------------------------------------------------------------------------------
   -.260E-05 -.961E-05 -.206E-05   0.000E+00 0.000E+00 0.000E+00   -.342E-06 -.116E-05 -.163E-06   0.198E-05 0.712E-05 0.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91001      4.67073      4.92265        -0.523011     -1.913604     -0.449413
      5.08999      5.32927      5.07735         0.523010      1.913600      0.449412
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000004     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443962 eV

  energy  without entropy=       -6.72443962  energy(sigma->0) =       -6.72443962
 d Force = 0.1339456E-05[ 0.359E-03,-0.356E-03]  d Energy = 0.1190843E-05 0.149E-06
 d Force =-0.4186853E-05[ 0.515E-02,-0.516E-02]  d Ewald  =-0.4188077E-05 0.122E-08
 


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


    POTLOK:  cpu time      0.1518: real time      0.1518


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.025582
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.87 K)
  nose potential ES     =        -0.001357
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.1188: real time      2.1210


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0760
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1081: real time      0.1081
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4206: real time      0.4207

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8060765E-06  (-0.9242665E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.13696E-04    rms(broyden)= 0.13355E-04
  rms(prec ) = 0.36365E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466113
  -Hartree energ DENC   =       -28.38050224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681312
  PAW double counting   =        26.93006539      -26.98962974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953227
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443817 eV

  energy without entropy =       -6.72443817  energy(sigma->0) =       -6.72443817


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5078027E-06  (-0.1614993E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466113
  -Hartree energ DENC   =       -28.38046437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680712
  PAW double counting   =        26.92999843      -26.98956248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956495
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443868 eV

  energy without entropy =       -6.72443868  energy(sigma->0) =       -6.72443868


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.5547824751   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720048926   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3827775826
 Fermi energy:       -10.4753469217

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1720      0.00000
      3       0.5287      0.00000
      4       0.9728      0.00000
      5       0.9779      0.00000
      6       1.3314      0.00000
      7       1.3752      0.00000
      8       1.3860      0.00000
      9       1.9430      0.00000
     10       2.2793      0.00000
     11       2.3000      0.00000
     12       2.7186      0.00000
     13       2.7315      0.00000
     14       2.7592      0.00000
     15       2.8223      0.00000
     16       2.8709      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.002  -0.003
 -4.041  -6.881  -0.021  -0.004  -0.006
 -0.010  -0.021  -0.314   0.005   0.006
 -0.002  -0.004   0.005  -0.335   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.407   0.086   0.111
 -0.392   0.052  -0.054  -0.011  -0.015
  0.407  -0.054   0.056   0.012   0.015
  0.086  -0.011   0.012   0.002   0.003
  0.111  -0.015   0.015   0.003   0.004


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


    CHARGE:  cpu time      0.1247: real time      0.1247
    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      0.1114
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1192: 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      -1.35579    15.68554    -1.91509     5.01305     3.86160     1.05536
  Hartree     8.89788    10.64197     8.84065     0.50436     0.38851     0.10618
  E(xc)      -6.10549    -5.92813    -6.11131     0.05238     0.04035     0.01103
  Local     -17.05446   -28.09408   -16.69213    -3.22987    -2.48801    -0.67996
  n-local    -5.75078    -6.68298    -5.72015    -0.27538    -0.21213    -0.05794
  augment     0.29489     0.21404     0.29763    -0.02388    -0.01838    -0.00502
  Kinetic    21.13006    15.38978    21.31844    -1.69525    -1.30587    -0.35687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06606     1.23587     0.02779     0.34541     0.26608     0.07278
  in kB       0.10584     1.98009     0.04452     0.55341     0.42631     0.11661
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.106       1.983       0.123       0.554       0.410       0.112

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.556E+01 0.203E+02 0.428E+01   -.758E+01 -.277E+02 -.584E+01   0.150E+01 0.549E+01 0.116E+01   -.245E-05 -.760E-06 -.167E-05
   -.556E+01 -.203E+02 -.428E+01   0.758E+01 0.277E+02 0.584E+01   -.150E+01 -.549E+01 -.116E+01   0.219E-05 -.221E-05 0.884E-06
 -----------------------------------------------------------------------------------------------
   0.768E-06 0.369E-05 0.919E-06   0.000E+00 0.000E+00 0.000E+00   0.949E-07 0.492E-06 0.193E-06   -.258E-06 -.297E-05 -.790E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90958      4.66913      4.93035        -0.525509     -1.922920     -0.404718
      5.09042      5.33087      5.06965         0.525509      1.922921      0.404718
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443868 eV

  energy  without entropy=       -6.72443868  energy(sigma->0) =       -6.72443868
 d Force = 0.1526684E-05[ 0.361E-03,-0.358E-03]  d Energy =-0.9352581E-06 0.246E-05
 d Force =-0.3916661E-05[ 0.519E-02,-0.520E-02]  d Ewald  =-0.3917813E-05 0.115E-08
 


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


    POTLOK:  cpu time      0.1545: real time      0.1545


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.025789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.27 K)
  nose potential ES     =        -0.001564
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 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      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3092: real time      1.3111


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4129: real time      0.4131

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4175669E-05  (-0.9164927E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.16971E-04    rms(broyden)= 0.16666E-04
  rms(prec ) = 0.67766E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466475
  -Hartree energ DENC   =       -28.38046664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681133
  PAW double counting   =        26.92812646      -26.98769036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443400 eV

  energy without entropy =       -6.72443400  energy(sigma->0) =       -6.72443400


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.3865: real time      0.3867

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1193762E-05  (-0.1925244E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.14323E-04    rms(broyden)= 0.14306E-04
  rms(prec ) = 0.59945E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4010
  3.4010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466475
  -Hartree energ DENC   =       -28.38048227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681257
  PAW double counting   =        26.92815178      -26.98771581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955263
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443519 eV

  energy without entropy =       -6.72443519  energy(sigma->0) =       -6.72443519


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1052
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.3960: real time      0.3961

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6397261E-05  (-0.1479647E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.10782E-04    rms(broyden)= 0.10780E-04
  rms(prec ) = 0.13338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2631
  0.9029  3.6234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466475
  -Hartree energ DENC   =       -28.38056469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681882
  PAW double counting   =        26.92829593      -26.98786073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948209
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444159 eV

  energy without entropy =       -6.72444159  energy(sigma->0) =       -6.72444159


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1643: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1023707E-06  (-0.6291145E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466475
  -Hartree energ DENC   =       -28.38054248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681562
  PAW double counting   =        26.92824883      -26.98781343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950142
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444169 eV

  energy without entropy =       -6.72444169  energy(sigma->0) =       -6.72444169


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3629     alpha+bet : -0.0552

 val. band max:      -10.5547507078   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1580881214   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3966625864
 Fermi energy:       -10.4752297978

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1581      0.00000
      3       0.5306      0.00000
      4       0.9789      0.00000
      5       0.9798      0.00000
      6       1.3667      0.00000
      7       1.3851      0.00000
      8       1.3944      0.00000
      9       1.9805      0.00000
     10       2.2912      0.00000
     11       2.2978      0.00000
     12       2.7315      0.00000
     13       2.7371      0.00000
     14       2.7600      0.00000
     15       2.8729      0.00000
     16       2.8854      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010  -0.002  -0.003
 -4.041  -6.881  -0.021  -0.004  -0.006
 -0.010  -0.021  -0.314   0.004   0.006
 -0.002  -0.004   0.004  -0.335   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.409   0.076   0.112
 -0.392   0.052  -0.054  -0.010  -0.015
  0.409  -0.054   0.056   0.010   0.015
  0.076  -0.010   0.010   0.002   0.003
  0.112  -0.015   0.015   0.003   0.004


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


    CHARGE:  cpu time      0.1231: real time      0.1231
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.34414    15.84568    -2.08688     5.05607     3.44611     0.94170
  Hartree     8.89907    10.65835     8.82306     0.50868     0.34671     0.09475
  E(xc)      -6.10538    -5.92647    -6.11311     0.05283     0.03601     0.00984
  Local     -17.06200   -28.19782   -16.58082    -3.25759    -2.22030    -0.60673
  n-local    -5.75141    -6.69173    -5.71074    -0.27774    -0.18931    -0.05170
  augment     0.29484     0.21327     0.29845    -0.02408    -0.01641    -0.00448
  Kinetic    21.12611    15.33580    21.37631    -1.70979    -1.16535    -0.31843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06683     1.24682     0.01601     0.34838     0.23745     0.06495
  in kB       0.10708     1.99763     0.02565     0.55816     0.38044     0.10405
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.107       2.000       0.106       0.559       0.366       0.100

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.558E+01 0.204E+02 0.380E+01   -.761E+01 -.279E+02 -.519E+01   0.151E+01 0.551E+01 0.103E+01   0.266E-05 0.917E-05 -.302E-06
   -.558E+01 -.204E+02 -.380E+01   0.761E+01 0.279E+02 0.519E+01   -.151E+01 -.551E+01 -.103E+01   -.494E-05 -.191E-04 -.191E-05
 -----------------------------------------------------------------------------------------------
   0.315E-05 0.129E-04 0.271E-05   0.000E+00 0.000E+00 0.000E+00   0.280E-06 0.163E-05 0.404E-06   -.228E-05 -.994E-05 -.221E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90920      4.66770      4.93811        -0.527742     -1.931265     -0.359702
      5.09080      5.33230      5.06189         0.527743      1.931270      0.359703
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444169 eV

  energy  without entropy=       -6.72444169  energy(sigma->0) =       -6.72444169
 d Force = 0.5769143E-06[ 0.363E-03,-0.362E-03]  d Energy = 0.3009922E-05-0.243E-05
 d Force =-0.3609541E-05[ 0.523E-02,-0.524E-02]  d Ewald  =-0.3620413E-05 0.109E-07
 


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


    POTLOK:  cpu time      0.1535: real time      0.1535


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.025998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.70 K)
  nose potential ES     =        -0.001772
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 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      0.0763: real time      0.0764
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.0844: real time      2.0867


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4100: real time      0.4101

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8612265E-05  (-0.2257430E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.16314E-04    rms(broyden)= 0.16133E-04
  rms(prec ) = 0.68088E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466801
  -Hartree energ DENC   =       -28.38049772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681656
  PAW double counting   =        26.92642336      -26.98598742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954219
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443298 eV

  energy without entropy =       -6.72443298  energy(sigma->0) =       -6.72443298


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1075
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4087: real time      0.4089

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1302992E-05  (-0.3394948E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.13874E-04    rms(broyden)= 0.13863E-04
  rms(prec ) = 0.59974E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2387
  2.2387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466801
  -Hartree energ DENC   =       -28.38050700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681683
  PAW double counting   =        26.92645425      -26.98601845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443428 eV

  energy without entropy =       -6.72443428  energy(sigma->0) =       -6.72443428


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1124
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4002: real time      0.4005

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6093042E-05  (-0.7400175E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.43909E-05    rms(broyden)= 0.43892E-05
  rms(prec ) = 0.12661E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4852
  1.0418  5.9286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466801
  -Hartree energ DENC   =       -28.38050047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681097
  PAW double counting   =        26.92654848      -26.98611293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444037 eV

  energy without entropy =       -6.72444037  energy(sigma->0) =       -6.72444037


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3505307E-06  (-0.1064283E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466801
  -Hartree energ DENC   =       -28.38049327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680965
  PAW double counting   =        26.92652311      -26.98608749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954716
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444072 eV

  energy without entropy =       -6.72444072  energy(sigma->0) =       -6.72444072


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3665     alpha+bet : -0.0552

 val. band max:      -10.5547735782   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1617483482   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3930252299
 Fermi energy:       -10.4752313402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1617      0.00000
      3       0.5278      0.00000
      4       0.9775      0.00000
      5       0.9825      0.00000
      6       1.3429      0.00000
      7       1.3839      0.00000
      8       1.4070      0.00000
      9       1.9703      0.00000
     10       2.2978      0.00000
     11       2.2989      0.00000
     12       2.7222      0.00000
     13       2.7370      0.00000
     14       2.7666      0.00000
     15       2.8418      0.00000
     16       2.8890      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.002  -0.003
 -4.041  -6.881  -0.021  -0.003  -0.006
 -0.011  -0.021  -0.314   0.004   0.006
 -0.002  -0.003   0.004  -0.335   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.411   0.067   0.112
 -0.392   0.052  -0.054  -0.009  -0.015
  0.411  -0.054   0.057   0.009   0.016
  0.067  -0.009   0.009   0.001   0.003
  0.112  -0.015   0.016   0.003   0.004


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


    CHARGE:  cpu time      0.1257: real time      0.1258
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1206: real time      0.1206
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.33382    15.98802    -2.23954     5.09425     3.02187     0.82568
  Hartree     8.90013    10.67293     8.80743     0.51253     0.30403     0.08307
  E(xc)      -6.10526    -5.92498    -6.11469     0.05323     0.03158     0.00863
  Local     -17.06869   -28.29004   -16.48193    -3.28219    -1.94697    -0.53198
  n-local    -5.75198    -6.69953    -5.70238    -0.27984    -0.16600    -0.04533
  augment     0.29479     0.21259     0.29917    -0.02426    -0.01440    -0.00393
  Kinetic    21.12264    15.28786    21.42775    -1.72271    -1.02189    -0.27920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06755     1.25659     0.00557     0.35100     0.20820     0.05694
  in kB       0.10823     2.01328     0.00893     0.56236     0.33358     0.09123
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.108       2.015       0.090       0.563       0.320       0.088

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.560E+01 0.205E+02 0.332E+01   -.764E+01 -.280E+02 -.453E+01   0.151E+01 0.553E+01 0.897E+00   -.131E-05 -.374E-05 0.163E-05
   -.560E+01 -.205E+02 -.332E+01   0.764E+01 0.280E+02 0.453E+01   -.151E+01 -.553E+01 -.897E+00   -.445E-06 -.261E-05 -.271E-05
 -----------------------------------------------------------------------------------------------
   0.233E-05 0.842E-05 0.143E-05   0.000E+00 0.000E+00 0.000E+00   0.300E-06 0.103E-05 0.185E-06   -.175E-05 -.635E-05 -.108E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90886      4.66643      4.94594        -0.529701     -1.938625     -0.314298
      5.09114      5.33357      5.05406         0.529702      1.938628      0.314299
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444072 eV

  energy  without entropy=       -6.72444072  energy(sigma->0) =       -6.72444072
 d Force =-0.8376773E-06[ 0.364E-03,-0.366E-03]  d Energy =-0.9680708E-06 0.130E-06
 d Force =-0.3267162E-05[ 0.528E-02,-0.528E-02]  d Ewald  =-0.3258255E-05-0.891E-08
 


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


    POTLOK:  cpu time      0.1527: real time      0.1528


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.026205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.10 K)
  nose potential ES     =        -0.001977
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.1306: real time      2.1329


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4133: real time      0.4134

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3554523E-05  (-0.9901301E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.14330E-04    rms(broyden)= 0.14009E-04
  rms(prec ) = 0.29367E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467090
  -Hartree energ DENC   =       -28.38047071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680896
  PAW double counting   =        26.92496569      -26.98453006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956802
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443682 eV

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


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1704: real time      0.1705

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5131233E-06  (-0.7314817E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467090
  -Hartree energ DENC   =       -28.38041066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679947
  PAW double counting   =        26.92484841      -26.98441240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961948
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443733 eV

  energy without entropy =       -6.72443733  energy(sigma->0) =       -6.72443733


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3776     alpha+bet : -0.0552

 val. band max:      -10.5548097414   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712092662   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3836004752
 Fermi energy:       -10.4753339233

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1712      0.00000
      3       0.5271      0.00000
      4       0.9720      0.00000
      5       0.9808      0.00000
      6       1.3207      0.00000
      7       1.3755      0.00000
      8       1.3991      0.00000
      9       1.9459      0.00000
     10       2.2882      0.00000
     11       2.2980      0.00000
     12       2.7140      0.00000
     13       2.7321      0.00000
     14       2.7650      0.00000
     15       2.8142      0.00000
     16       2.8777      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.001  -0.003
 -4.041  -6.881  -0.021  -0.003  -0.006
 -0.011  -0.021  -0.314   0.003   0.006
 -0.001  -0.003   0.003  -0.336   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.412   0.057   0.113
 -0.392   0.052  -0.054  -0.008  -0.015
  0.412  -0.054   0.057   0.008   0.016
  0.057  -0.008   0.008   0.001   0.002
  0.113  -0.015   0.016   0.002   0.004


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


    CHARGE:  cpu time      0.1205: real time      0.1205
    FORLOC:  cpu time      0.0093: real time      0.0093
    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      0.1200: 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      -1.32487    16.11204    -2.37250     5.12743     2.58971     0.70752
  Hartree     8.90105    10.68562     8.79383     0.51587     0.26055     0.07119
  E(xc)      -6.10516    -5.92368    -6.11606     0.05358     0.02706     0.00739
  Local     -17.07450   -28.37039   -16.39579    -3.30357    -1.66854    -0.45585
  n-local    -5.75247    -6.70632    -5.69510    -0.28167    -0.14226    -0.03884
  augment     0.29473     0.21199     0.29975    -0.02442    -0.01234    -0.00337
  Kinetic    21.11965    15.24611    21.47255    -1.73394    -0.87576    -0.23925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06818     1.26511    -0.00356     0.35327     0.17842     0.04879
  in kB       0.10924     2.02693    -0.00571     0.56601     0.28586     0.07817
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.109       2.029       0.077       0.566       0.274       0.075

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.562E+01 0.206E+02 0.284E+01   -.767E+01 -.281E+02 -.387E+01   0.152E+01 0.555E+01 0.766E+00   -.518E-05 -.109E-04 -.139E-05
   -.562E+01 -.206E+02 -.284E+01   0.767E+01 0.281E+02 0.387E+01   -.152E+01 -.555E+01 -.766E+00   0.648E-05 0.152E-04 0.177E-05
 -----------------------------------------------------------------------------------------------
   -.179E-05 -.569E-05 -.830E-06   0.000E+00 0.000E+00 0.000E+00   -.260E-06 -.698E-06 -.922E-07   0.130E-05 0.439E-05 0.381E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90857      4.66532      4.95382        -0.531396     -1.945008     -0.268500
      5.09143      5.33468      5.04618         0.531395      1.945006      0.268500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443733 eV

  energy  without entropy=       -6.72443733  energy(sigma->0) =       -6.72443733
 d Force =-0.1703955E-05[ 0.367E-03,-0.370E-03]  d Energy =-0.3391930E-05 0.169E-05
 d Force =-0.2891570E-05[ 0.532E-02,-0.532E-02]  d Ewald  =-0.2892430E-05 0.860E-09
 


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


    POTLOK:  cpu time      0.1520: real time      0.1520


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.026407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.43 K)
  nose potential ES     =        -0.002177
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.2994: real time      1.3012


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0746
    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      0.1045: real time      0.1045
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4126: real time      0.4128

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5207403E-05  (-0.5779617E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.19204E-04    rms(broyden)= 0.18914E-04
  rms(prec ) = 0.55369E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467339
  -Hartree energ DENC   =       -28.38036866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679761
  PAW double counting   =        26.92353938      -26.98310342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443161 eV

  energy without entropy =       -6.72443161  energy(sigma->0) =       -6.72443161


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.3871: real time      0.3872

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1023023E-05  (-0.1220165E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.14259E-04    rms(broyden)= 0.14240E-04
  rms(prec ) = 0.47446E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5384
  2.5384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467339
  -Hartree energ DENC   =       -28.38042375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680446
  PAW double counting   =        26.92362080      -26.98318505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443263 eV

  energy without entropy =       -6.72443263  energy(sigma->0) =       -6.72443263


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1169: real time      0.1169
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.3982: real time      0.3983

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3545317E-05  (-0.2154746E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.90395E-05    rms(broyden)= 0.90370E-05
  rms(prec ) = 0.20539E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0446
  1.2269  2.8624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467339
  -Hartree energ DENC   =       -28.38053905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681655
  PAW double counting   =        26.92368881      -26.98325348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950883
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443618 eV

  energy without entropy =       -6.72443618  energy(sigma->0) =       -6.72443618


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1705

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7444537E-06  (-0.4322089E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467339
  -Hartree energ DENC   =       -28.38052581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681355
  PAW double counting   =        26.92364758      -26.98321206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952000
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443692 eV

  energy without entropy =       -6.72443692  energy(sigma->0) =       -6.72443692


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3680     alpha+bet : -0.0552

 val. band max:      -10.5547600008   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1625689247   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3921910761
 Fermi energy:       -10.4752506131

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1626      0.00000
      3       0.5305      0.00000
      4       0.9777      0.00000
      5       0.9784      0.00000
      6       1.3512      0.00000
      7       1.3860      0.00000
      8       1.3906      0.00000
      9       1.9643      0.00000
     10       2.2871      0.00000
     11       2.3054      0.00000
     12       2.7296      0.00000
     13       2.7347      0.00000
     14       2.7600      0.00000
     15       2.8502      0.00000
     16       2.8834      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.001  -0.003
 -4.041  -6.881  -0.021  -0.002  -0.006
 -0.011  -0.021  -0.313   0.003   0.006
 -0.001  -0.002   0.003  -0.336   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.413   0.047   0.113
 -0.392   0.052  -0.055  -0.006  -0.015
  0.413  -0.055   0.057   0.007   0.016
  0.047  -0.006   0.007   0.001   0.002
  0.113  -0.015   0.016   0.002   0.004


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


    CHARGE:  cpu time      0.1294: real time      0.1294
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1206: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.31732    16.21723    -2.48524     5.15550     2.15052     0.58747
  Hartree     8.90181    10.69638     8.78229     0.51869     0.21636     0.05911
  E(xc)      -6.10510    -5.92260    -6.11725     0.05387     0.02247     0.00614
  Local     -17.07938   -28.43852   -16.32274    -3.32165    -1.38556    -0.37850
  n-local    -5.75287    -6.71206    -5.68891    -0.28321    -0.11814    -0.03225
  augment     0.29469     0.21148     0.30025    -0.02456    -0.01024    -0.00280
  Kinetic    21.11708    15.21066    21.51050    -1.74342    -0.72723    -0.19865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06865     1.27230    -0.01137     0.35522     0.14818     0.04052
  in kB       0.10999     2.03846    -0.01821     0.56913     0.23741     0.06492
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.110       2.040       0.065       0.569       0.228       0.062

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.563E+01 0.206E+02 0.235E+01   -.769E+01 -.281E+02 -.321E+01   0.152E+01 0.557E+01 0.634E+00   0.337E-05 0.140E-04 -.600E-06
   -.563E+01 -.206E+02 -.235E+01   0.769E+01 0.281E+02 0.321E+01   -.152E+01 -.557E+01 -.634E+00   -.202E-05 -.923E-05 0.137E-05
 -----------------------------------------------------------------------------------------------
   -.182E-05 -.649E-05 -.974E-06   0.000E+00 0.000E+00 0.000E+00   -.240E-06 -.817E-06 -.142E-06   0.135E-05 0.481E-05 0.770E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90832      4.66439      4.96176        -0.532827     -1.950435     -0.222324
      5.09168      5.33561      5.03824         0.532826      1.950432      0.222323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443692 eV

  energy  without entropy=       -6.72443692  energy(sigma->0) =       -6.72443692
 d Force =-0.1583198E-05[ 0.370E-03,-0.374E-03]  d Energy =-0.4077326E-06-0.118E-05
 d Force =-0.2485533E-05[ 0.536E-02,-0.536E-02]  d Ewald  =-0.2486279E-05 0.747E-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  =        -6.724437  see above
  kinetic energy EKIN   =         0.026600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.68 K)
  nose potential ES     =        -0.002368
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.0930: real time      2.0952


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1148: real time      0.1148
    MIXING:  cpu time      0.1170: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4229

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6849461E-05  (-0.7497674E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.17203E-04    rms(broyden)= 0.16999E-04
  rms(prec ) = 0.57412E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467545
  -Hartree energ DENC   =       -28.38060845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682876
  PAW double counting   =        26.92241385      -26.98197814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944723
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442933 eV

  energy without entropy =       -6.72442933  energy(sigma->0) =       -6.72442933


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1082: real time      0.1083
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.3943: real time      0.3945

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1705775E-05  (-0.9781139E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.13576E-04    rms(broyden)= 0.13564E-04
  rms(prec ) = 0.48555E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1572
  2.1572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467545
  -Hartree energ DENC   =       -28.38059162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682542
  PAW double counting   =        26.92241595      -26.98198030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946236
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443103 eV

  energy without entropy =       -6.72443103  energy(sigma->0) =       -6.72443103


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1129
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4133: real time      0.4135

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4988851E-05  (-0.6133035E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.50346E-05    rms(broyden)= 0.50332E-05
  rms(prec ) = 0.15856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6117
  0.9506  4.2729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467545
  -Hartree energ DENC   =       -28.38044944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680272
  PAW double counting   =        26.92230082      -26.98186504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443602 eV

  energy without entropy =       -6.72443602  energy(sigma->0) =       -6.72443602


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1631: real time      0.1631

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5406741E-06  (-0.4052723E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467545
  -Hartree energ DENC   =       -28.38044571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680239
  PAW double counting   =        26.92233587      -26.98190020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959080
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443656 eV

  energy without entropy =       -6.72443656  energy(sigma->0) =       -6.72443656


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3655     alpha+bet : -0.0552

 val. band max:      -10.5547954012   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1613411430   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3934542582
 Fermi energy:       -10.4753322797

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1613      0.00000
      3       0.5282      0.00000
      4       0.9787      0.00000
      5       0.9806      0.00000
      6       1.3623      0.00000
      7       1.3830      0.00000
      8       1.3919      0.00000
      9       1.9824      0.00000
     10       2.2862      0.00000
     11       2.2968      0.00000
     12       2.7284      0.00000
     13       2.7355      0.00000
     14       2.7630      0.00000
     15       2.8626      0.00000
     16       2.8756      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.001  -0.003
 -4.041  -6.881  -0.021  -0.002  -0.006
 -0.011  -0.021  -0.313   0.002   0.006
 -0.001  -0.002   0.002  -0.336   0.001
 -0.003  -0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.414   0.037   0.113
 -0.392   0.052  -0.055  -0.005  -0.015
  0.414  -0.055   0.058   0.005   0.016
  0.037  -0.005   0.005   0.000   0.001
  0.113  -0.015   0.016   0.001   0.004


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


    CHARGE:  cpu time      0.1264: real time      0.1265
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1102: real time      0.1103
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.31122    16.30316    -2.57727     5.17832     1.70525     0.46578
  Hartree     8.90245    10.70518     8.77287     0.52098     0.17156     0.04686
  E(xc)      -6.10502    -5.92170    -6.11820     0.05411     0.01782     0.00487
  Local     -17.08334   -28.49420   -16.26312    -3.33635    -1.09869    -0.30010
  n-local    -5.75321    -6.71677    -5.68387    -0.28446    -0.09368    -0.02557
  augment     0.29466     0.21107     0.30067    -0.02466    -0.00812    -0.00222
  Kinetic    21.11504    15.18172    21.54154    -1.75114    -0.57666    -0.15750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06910     1.27820    -0.01763     0.35678     0.11749     0.03212
  in kB       0.11071     2.04790    -0.02825     0.57163     0.18823     0.05147
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.111       2.049       0.056       0.572       0.180       0.049

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.565E+01 0.207E+02 0.186E+01   -.770E+01 -.282E+02 -.254E+01   0.152E+01 0.558E+01 0.502E+00   -.223E-05 -.856E-05 0.202E-05
   -.565E+01 -.207E+02 -.186E+01   0.770E+01 0.282E+02 0.254E+01   -.152E+01 -.558E+01 -.502E+00   0.375E-05 0.142E-04 -.137E-05
 -----------------------------------------------------------------------------------------------
   -.197E-05 -.714E-05 -.692E-06   0.000E+00 0.000E+00 0.000E+00   -.252E-06 -.911E-06 -.111E-06   0.152E-05 0.566E-05 0.645E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90813      4.66363      4.96975        -0.533978     -1.954838     -0.175805
      5.09187      5.33637      5.03025         0.533977      1.954836      0.175805
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443656 eV

  energy  without entropy=       -6.72443656  energy(sigma->0) =       -6.72443656
 d Force =-0.4226756E-06[ 0.375E-03,-0.376E-03]  d Energy =-0.3586138E-06-0.641E-07
 d Force =-0.2052493E-05[ 0.540E-02,-0.540E-02]  d Ewald  =-0.2062979E-05 0.105E-07
 


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


    POTLOK:  cpu time      0.1532: real time      0.1536


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


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.026784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.81 K)
  nose potential ES     =        -0.002546
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.1204: real time      2.1233


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2249760E-05  (-0.6831278E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.14632E-04    rms(broyden)= 0.14273E-04
  rms(prec ) = 0.33927E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467705
  -Hartree energ DENC   =       -28.38046998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681262
  PAW double counting   =        26.92139865      -26.98096372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957481
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443377 eV

  energy without entropy =       -6.72443377  energy(sigma->0) =       -6.72443377


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1097: real time      0.1097
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.3906: real time      0.3907

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1074797E-05  (-0.2849003E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.10004E-04    rms(broyden)= 0.99784E-05
  rms(prec ) = 0.27028E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8424
  1.8424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467705
  -Hartree energ DENC   =       -28.38044546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680742
  PAW double counting   =        26.92130059      -26.98086529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959559
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443485 eV

  energy without entropy =       -6.72443485  energy(sigma->0) =       -6.72443485


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0495: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.3969: real time      0.3970

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2265988E-05  (-0.1696666E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.37630E-05    rms(broyden)= 0.37592E-05
  rms(prec ) = 0.11781E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1376
  1.0676  3.2076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467705
  -Hartree energ DENC   =       -28.38046555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680673
  PAW double counting   =        26.92124899      -26.98081332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957743
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443711 eV

  energy without entropy =       -6.72443711  energy(sigma->0) =       -6.72443711


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1713: real time      0.1715

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9331094E-06  (-0.1020403E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467705
  -Hartree energ DENC   =       -28.38048590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680787
  PAW double counting   =        26.92124122      -26.98080549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443805 eV

  energy without entropy =       -6.72443805  energy(sigma->0) =       -6.72443805


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3640     alpha+bet : -0.0552

 val. band max:      -10.5547796111   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1598159686   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3949636425
 Fermi energy:       -10.4752299491

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1598      0.00000
      3       0.5287      0.00000
      4       0.9774      0.00000
      5       0.9817      0.00000
      6       1.3531      0.00000
      7       1.3875      0.00000
      8       1.4026      0.00000
      9       1.9760      0.00000
     10       2.2993      0.00000
     11       2.3006      0.00000
     12       2.7260      0.00000
     13       2.7356      0.00000
     14       2.7648      0.00000
     15       2.8546      0.00000
     16       2.8902      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.001  -0.003
 -4.041  -6.881  -0.021  -0.001  -0.006
 -0.011  -0.021  -0.313   0.002   0.006
 -0.001  -0.001   0.002  -0.336   0.000
 -0.003  -0.006   0.006   0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.415   0.027   0.113
 -0.392   0.052  -0.055  -0.004  -0.015
  0.415  -0.055   0.058   0.004   0.016
  0.027  -0.004   0.004   0.000   0.001
  0.113  -0.015   0.016   0.001   0.004


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


    CHARGE:  cpu time      0.1240: real time      0.1240
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.30658    16.36941    -2.64815     5.19578     1.25489     0.34273
  Hartree     8.90292    10.71196     8.76561     0.52274     0.12625     0.03448
  E(xc)      -6.10498    -5.92101    -6.11894     0.05429     0.01311     0.00358
  Local     -17.08635   -28.53712   -16.21720    -3.34761    -0.80852    -0.22082
  n-local    -5.75347    -6.72040    -5.67999    -0.28542    -0.06894    -0.01882
  augment     0.29464     0.21076     0.30102    -0.02475    -0.00598    -0.00163
  Kinetic    21.11347    15.15940    21.56541    -1.75705    -0.42436    -0.11589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06941     1.28274    -0.02249     0.35799     0.08646     0.02364
  in kB       0.11120     2.05518    -0.03603     0.57356     0.13853     0.03788
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.111       2.056       0.050       0.574       0.132       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
 -----------------------------------------------------------------------------------------------
   0.565E+01 0.207E+02 0.137E+01   -.772E+01 -.283E+02 -.186E+01   0.153E+01 0.559E+01 0.369E+00   -.779E-06 -.303E-05 -.149E-05
   -.565E+01 -.207E+02 -.137E+01   0.772E+01 0.283E+02 0.186E+01   -.153E+01 -.559E+01 -.369E+00   0.849E-06 0.318E-05 0.128E-05
 -----------------------------------------------------------------------------------------------
   -.230E-06 -.685E-07 0.205E-06   0.000E+00 0.000E+00 0.000E+00   -.565E-07 0.587E-08 0.681E-07   0.697E-07 0.157E-06 -.209E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90798      4.66305      4.97777        -0.534853     -1.958244     -0.129062
      5.09202      5.33695      5.02223         0.534853      1.958244      0.129062
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443805 eV

  energy  without entropy=       -6.72443805  energy(sigma->0) =       -6.72443805
 d Force = 0.1055662E-05[ 0.378E-03,-0.376E-03]  d Energy = 0.1483459E-05-0.428E-06
 d Force =-0.1596142E-05[ 0.543E-02,-0.544E-02]  d Ewald  =-0.1596625E-05 0.483E-09
 


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


    POTLOK:  cpu time      0.1537: 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  =        -6.724438  see above
  kinetic energy EKIN   =         0.026954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.79 K)
  nose potential ES     =        -0.002709
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0730: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.1088: real time      2.1109


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0572: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1134: real time      0.1134
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4288

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1536906E-05  (-0.2791834E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.97117E-05    rms(broyden)= 0.92209E-05
  rms(prec ) = 0.19801E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467817
  -Hartree energ DENC   =       -28.38049645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680806
  PAW double counting   =        26.92022512      -26.97978918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955081
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443865 eV

  energy without entropy =       -6.72443865  energy(sigma->0) =       -6.72443865


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1631: real time      0.1632

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4107958E-06  (-0.1499401E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467817
  -Hartree energ DENC   =       -28.38051764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681130
  PAW double counting   =        26.92028646      -26.97985075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953303
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443906 eV

  energy without entropy =       -6.72443906  energy(sigma->0) =       -6.72443906


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3690     alpha+bet : -0.0552

 val. band max:      -10.5547665154   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1629986934   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3917678220
 Fermi energy:       -10.4752842063

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1630      0.00000
      3       0.5325      0.00000
      4       0.9754      0.00000
      5       0.9780      0.00000
      6       1.3599      0.00000
      7       1.3660      0.00000
      8       1.3975      0.00000
      9       1.9723      0.00000
     10       2.2811      0.00000
     11       2.2892      0.00000
     12       2.7307      0.00000
     13       2.7347      0.00000
     14       2.7581      0.00000
     15       2.8617      0.00000
     16       2.8789      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.000  -0.003
 -4.041  -6.881  -0.021  -0.001  -0.006
 -0.011  -0.021  -0.313   0.001   0.006
 -0.000  -0.001   0.001  -0.336   0.000
 -0.003  -0.006   0.006   0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.415   0.017   0.113
 -0.392   0.052  -0.055  -0.002  -0.015
  0.415  -0.055   0.058   0.002   0.016
  0.017  -0.002   0.002   0.000   0.001
  0.113  -0.015   0.016   0.001   0.004


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


    CHARGE:  cpu time      0.1316: real time      0.1316
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.30343    16.41563    -2.69752     5.20781     0.80049     0.21861
  Hartree     8.90324    10.71669     8.76057     0.52395     0.08054     0.02199
  E(xc)      -6.10495    -5.92053    -6.11946     0.05442     0.00837     0.00228
  Local     -17.08839   -28.56706   -16.18522    -3.35535    -0.51575    -0.14084
  n-local    -5.75364    -6.72293    -5.67729    -0.28609    -0.04398    -0.01200
  augment     0.29463     0.21054     0.30130    -0.02480    -0.00381    -0.00104
  Kinetic    21.11242    15.14385    21.58203    -1.76111    -0.27070    -0.07392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06963     1.28593    -0.02585     0.35882     0.05516     0.01508
  in kB       0.11156     2.06029    -0.04141     0.57490     0.08838     0.02416
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.112       2.061       0.045       0.575       0.084       0.023

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.566E+01 0.207E+02 0.870E+00   -.772E+01 -.283E+02 -.119E+01   0.153E+01 0.560E+01 0.235E+00   0.204E-05 0.680E-05 -.110E-05
   -.566E+01 -.207E+02 -.870E+00   0.772E+01 0.283E+02 0.119E+01   -.153E+01 -.560E+01 -.235E+00   -.985E-06 -.253E-05 0.178E-05
 -----------------------------------------------------------------------------------------------
   -.133E-05 -.533E-05 -.125E-05   0.000E+00 0.000E+00 0.000E+00   -.126E-06 -.648E-06 -.323E-06   0.106E-05 0.427E-05 0.684E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90787      4.66264      4.98584        -0.535447     -1.960615     -0.082141
      5.09213      5.33736      5.01416         0.535446      1.960614      0.082140
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443906 eV

  energy  without entropy=       -6.72443906  energy(sigma->0) =       -6.72443906
 d Force = 0.2118599E-05[ 0.382E-03,-0.377E-03]  d Energy = 0.1014592E-05 0.110E-05
 d Force =-0.1120569E-05[ 0.547E-02,-0.547E-02]  d Ewald  =-0.1120910E-05 0.340E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1528


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.027108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.57 K)
  nose potential ES     =        -0.002853
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 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=-1.009
    WAVPRE:  cpu time      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.3189: real time      1.3208


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0758
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1185: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4311: real time      0.4313

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1429138E-05  (-0.2353715E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.85695E-05    rms(broyden)= 0.77854E-05
  rms(prec ) = 0.25379E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467880
  -Hartree energ DENC   =       -28.38054860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681599
  PAW double counting   =        26.91974039      -26.97930499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950809
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444008 eV

  energy without entropy =       -6.72444008  energy(sigma->0) =       -6.72444008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1631: real time      0.1631

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4375397E-06  (-0.1360174E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467880
  -Hartree energ DENC   =       -28.38054359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681527
  PAW double counting   =        26.91974764      -26.97931221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951286
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444052 eV

  energy without entropy =       -6.72444052  energy(sigma->0) =       -6.72444052


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3677     alpha+bet : -0.0552

 val. band max:      -10.5547564276   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1619644296   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3927919980
 Fermi energy:       -10.4752642861

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1620      0.00000
      3       0.5334      0.00000
      4       0.9753      0.00000
      5       0.9780      0.00000
      6       1.3567      0.00000
      7       1.3758      0.00000
      8       1.3969      0.00000
      9       1.9673      0.00000
     10       2.2775      0.00000
     11       2.3012      0.00000
     12       2.7306      0.00000
     13       2.7361      0.00000
     14       2.7578      0.00000
     15       2.8680      0.00000
     16       2.8805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011  -0.000  -0.003
 -4.041  -6.881  -0.021  -0.000  -0.006
 -0.011  -0.021  -0.313   0.000   0.006
 -0.000  -0.000   0.000  -0.336   0.000
 -0.003  -0.006   0.006   0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.415   0.007   0.113
 -0.392   0.052  -0.055  -0.001  -0.015
  0.415  -0.055   0.058   0.001   0.016
  0.007  -0.001   0.001   0.000   0.000
  0.113  -0.015   0.016   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1305: real time      0.1306
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1127
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1175: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.30180    16.44154    -2.72507     5.21431     0.34317     0.09371
  Hartree     8.90341    10.71933     8.75775     0.52460     0.03453     0.00943
  E(xc)      -6.10494    -5.92027    -6.11975     0.05449     0.00359     0.00098
  Local     -17.08944   -28.58383   -16.16738    -3.35954    -0.22110    -0.06037
  n-local    -5.75373    -6.72435    -5.67578    -0.28644    -0.01885    -0.00514
  augment     0.29464     0.21043     0.30148    -0.02483    -0.00163    -0.00044
  Kinetic    21.11185    15.13512    21.59128    -1.76331    -0.11605    -0.03169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06973     1.28772    -0.02772     0.35927     0.02365     0.00646
  in kB       0.11173     2.06315    -0.04441     0.57562     0.03789     0.01036
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.112       2.063       0.043       0.576       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
 -----------------------------------------------------------------------------------------------
   0.566E+01 0.207E+02 0.373E+00   -.773E+01 -.283E+02 -.509E+00   0.153E+01 0.560E+01 0.101E+00   0.259E-05 0.114E-04 0.135E-05
   -.566E+01 -.207E+02 -.373E+00   0.773E+01 0.283E+02 0.509E+00   -.153E+01 -.560E+01 -.101E+00   -.402E-05 -.165E-04 -.218E-05
 -----------------------------------------------------------------------------------------------
   0.173E-05 0.675E-05 0.625E-06   0.000E+00 0.000E+00 0.000E+00   0.156E-06 0.854E-06 0.179E-06   -.144E-05 -.517E-05 -.829E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90782      4.66241      4.99393        -0.535759     -1.961959     -0.035166
      5.09218      5.33759      5.00607         0.535759      1.961961      0.035166
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444052 eV

  energy  without entropy=       -6.72444052  energy(sigma->0) =       -6.72444052
 d Force = 0.2003692E-05[ 0.383E-03,-0.379E-03]  d Energy = 0.1455882E-05 0.548E-06
 d Force =-0.6304302E-06[ 0.550E-02,-0.550E-02]  d Ewald  =-0.6306214E-06 0.191E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1519: real time      0.1519


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.027240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.10 K)
  nose potential ES     =        -0.002977
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 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      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3219: real time      1.3243


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0656: 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      0.1037: real time      0.1037
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4072: real time      0.4074

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1521506E-05  (-0.3533707E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.91707E-05    rms(broyden)= 0.86137E-05
  rms(prec ) = 0.15747E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467893
  -Hartree energ DENC   =       -28.38039138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679583
  PAW double counting   =        26.91950322      -26.97906700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964764
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444160 eV

  energy without entropy =       -6.72444160  energy(sigma->0) =       -6.72444160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0572: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2966498E-06  (-0.6592771E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467893
  -Hartree energ DENC   =       -28.38042922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680081
  PAW double counting   =        26.91956323      -26.97912732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961475
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444190 eV

  energy without entropy =       -6.72444190  energy(sigma->0) =       -6.72444190


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3709     alpha+bet : -0.0552

 val. band max:      -10.5548073731   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654934048   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3893139683
 Fermi energy:       -10.4752736026

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1655      0.00000
      3       0.5276      0.00000
      4       0.9742      0.00000
      5       0.9821      0.00000
      6       1.3290      0.00000
      7       1.3804      0.00000
      8       1.4098      0.00000
      9       1.9629      0.00000
     10       2.2950      0.00000
     11       2.2970      0.00000
     12       2.7192      0.00000
     13       2.7337      0.00000
     14       2.7663      0.00000
     15       2.8270      0.00000
     16       2.8875      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.000  -0.003
 -4.041  -6.881  -0.021   0.000  -0.006
 -0.011  -0.021  -0.313  -0.000   0.006
  0.000   0.000  -0.000  -0.336  -0.000
 -0.003  -0.006   0.006  -0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.416  -0.003   0.113
 -0.392   0.052  -0.055   0.000  -0.015
  0.416  -0.055   0.058  -0.000   0.016
 -0.003   0.000  -0.000   0.000  -0.000
  0.113  -0.015   0.016  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1250: real time      0.1250
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1186: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.30169    16.44692    -2.73055     5.21523    -0.11591    -0.03165
  Hartree     8.90343    10.71990     8.75719     0.52470    -0.01166    -0.00318
  E(xc)      -6.10492    -5.92020    -6.11979     0.05449    -0.00121    -0.00033
  Local     -17.08952   -28.58735   -16.16382    -3.36014     0.07468     0.02039
  n-local    -5.75374    -6.72465    -5.67548    -0.28649     0.00637     0.00174
  augment     0.29464     0.21041     0.30152    -0.02484     0.00055     0.00015
  Kinetic    21.11185    15.13330    21.59319    -1.76364     0.03920     0.01070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06979     1.28808    -0.02801     0.35931    -0.00799    -0.00218
  in kB       0.11182     2.06374    -0.04488     0.57568    -0.01280    -0.00350
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.112       2.064       0.043       0.576      -0.013      -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
 -----------------------------------------------------------------------------------------------
   0.566E+01 0.207E+02 -.126E+00   -.773E+01 -.283E+02 0.172E+00   0.153E+01 0.560E+01 -.340E-01   -.307E-05 -.865E-05 -.107E-06
   -.566E+01 -.207E+02 0.126E+00   0.773E+01 0.283E+02 -.172E+00   -.153E+01 -.560E+01 0.340E-01   0.778E-05 0.248E-04 0.223E-05
 -----------------------------------------------------------------------------------------------
   -.585E-05 -.216E-04 -.204E-05   0.000E+00 0.000E+00 0.000E+00   -.683E-06 -.267E-05 -.741E-06   0.471E-05 0.162E-04 0.212E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90782      4.66236      5.00205        -0.535776     -1.962223      0.011878
      5.09218      5.33764      4.99795         0.535774      1.962215     -0.011879
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444190 eV

  energy  without entropy=       -6.72444190  energy(sigma->0) =       -6.72444190
 d Force = 0.5068423E-06[ 0.382E-03,-0.381E-03]  d Energy = 0.1380616E-05-0.874E-06
 d Force =-0.1307287E-06[ 0.552E-02,-0.552E-02]  d Ewald  =-0.1307664E-06 0.377E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.027347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.35 K)
  nose potential ES     =        -0.003078
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700164 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3093: real time      1.3112


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1047: real time      0.1048
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4211: real time      0.4213

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1903653E-05  (-0.3346742E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.17838E-04    rms(broyden)= 0.17562E-04
  rms(prec ) = 0.27957E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467856
  -Hartree energ DENC   =       -28.38058438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682498
  PAW double counting   =        26.92025575      -26.97982131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443970 eV

  energy without entropy =       -6.72443970  energy(sigma->0) =       -6.72443970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1713: real time      0.1714

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3879293E-06  (-0.1740887E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467856
  -Hartree energ DENC   =       -28.38053903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681769
  PAW double counting   =        26.92012197      -26.97968704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951867
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444009 eV

  energy without entropy =       -6.72444009  energy(sigma->0) =       -6.72444009


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3705     alpha+bet : -0.0552

 val. band max:      -10.5547593354   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658248878   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3889344476
 Fermi energy:       -10.4752440596

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1658      0.00000
      3       0.5263      0.00000
      4       0.9760      0.00000
      5       0.9813      0.00000
      6       1.3348      0.00000
      7       1.3804      0.00000
      8       1.4056      0.00000
      9       1.9715      0.00000
     10       2.2886      0.00000
     11       2.2951      0.00000
     12       2.7183      0.00000
     13       2.7330      0.00000
     14       2.7682      0.00000
     15       2.8376      0.00000
     16       2.8844      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.000  -0.003
 -4.041  -6.881  -0.021   0.001  -0.006
 -0.011  -0.021  -0.313  -0.001   0.006
  0.000   0.001  -0.001  -0.336  -0.000
 -0.003  -0.006   0.006  -0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.415  -0.013   0.113
 -0.392   0.052  -0.055   0.002  -0.015
  0.415  -0.055   0.058  -0.002   0.016
 -0.013   0.002  -0.002   0.000  -0.000
  0.113  -0.015   0.016  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1266: real time      0.1266
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.30313    16.43164    -2.71383     5.21054    -0.57553    -0.15712
  Hartree     8.90327    10.71833     8.75888     0.52423    -0.05790    -0.01581
  E(xc)      -6.10495    -5.92038    -6.11964     0.05445    -0.00601    -0.00164
  Local     -17.08858   -28.57742   -16.17464    -3.35712     0.37081     0.10123
  n-local    -5.75365    -6.72380    -5.67639    -0.28624     0.03162     0.00863
  augment     0.29464     0.21047     0.30140    -0.02482     0.00274     0.00075
  Kinetic    21.11229    15.13841    21.58752    -1.76204     0.19461     0.05313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06962     1.28699    -0.02694     0.35900    -0.03967    -0.01084
  in kB       0.11154     2.06199    -0.04317     0.57518    -0.06355    -0.01737
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.112       2.062       0.045       0.575      -0.062      -0.017

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.566E+01 0.207E+02 -.625E+00   -.773E+01 -.283E+02 0.853E+00   0.153E+01 0.560E+01 -.169E+00   -.972E-06 -.368E-05 -.817E-06
   -.566E+01 -.207E+02 0.625E+00   0.773E+01 0.283E+02 -.853E+00   -.153E+01 -.560E+01 0.169E+00   -.621E-05 -.229E-04 -.152E-05
 -----------------------------------------------------------------------------------------------
   0.934E-05 0.347E-04 0.120E-05   0.000E+00 0.000E+00 0.000E+00   0.113E-05 0.434E-05 0.683E-06   -.718E-05 -.266E-04 -.234E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90786      4.66250      5.01018        -0.535513     -1.961465      0.059034
      5.09214      5.33750      4.98982         0.535516      1.961477     -0.059035
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000012     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444009 eV

  energy  without entropy=       -6.72444009  energy(sigma->0) =       -6.72444009
 d Force =-0.1129544E-05[ 0.382E-03,-0.385E-03]  d Energy =-0.1812373E-05 0.683E-06
 d Force = 0.3731480E-06[ 0.554E-02,-0.554E-02]  d Ewald  = 0.3732669E-06-0.119E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724440  see above
  kinetic energy EKIN   =         0.027427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.27 K)
  nose potential ES     =        -0.003155
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3201: real time      1.3220


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4207: real time      0.4209

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2023819E-05  (-0.3318963E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.18031E-04    rms(broyden)= 0.17704E-04
  rms(prec ) = 0.28418E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467768
  -Hartree energ DENC   =       -28.38033300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678635
  PAW double counting   =        26.92030923      -26.97987190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10969245
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443767 eV

  energy without entropy =       -6.72443767  energy(sigma->0) =       -6.72443767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1633: real time      0.1635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2398572E-06  (-0.5806982E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467768
  -Hartree energ DENC   =       -28.38040955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679738
  PAW double counting   =        26.92053623      -26.98009972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962635
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443791 eV

  energy without entropy =       -6.72443791  energy(sigma->0) =       -6.72443791


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5548131761   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1662280827   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3885850934
 Fermi energy:       -10.4753536196

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1662      0.00000
      3       0.5280      0.00000
      4       0.9773      0.00000
      5       0.9786      0.00000
      6       1.3589      0.00000
      7       1.3678      0.00000
      8       1.3886      0.00000
      9       1.9811      0.00000
     10       2.2685      0.00000
     11       2.2895      0.00000
     12       2.7298      0.00000
     13       2.7329      0.00000
     14       2.7576      0.00000
     15       2.8513      0.00000
     16       2.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.001  -0.003
 -4.041  -6.881  -0.021   0.001  -0.006
 -0.011  -0.021  -0.313  -0.001   0.006
  0.001   0.001  -0.001  -0.336  -0.000
 -0.003  -0.006   0.006  -0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.415  -0.023   0.113
 -0.392   0.052  -0.055   0.003  -0.015
  0.415  -0.055   0.058  -0.003   0.016
 -0.023   0.003  -0.003   0.000  -0.001
  0.113  -0.015   0.016  -0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1212: real time      0.1212
    FORLOC:  cpu time      0.0093: 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      0.0162: real time      0.0162
    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      -1.30610    16.39564    -2.67486     5.20022    -1.03446    -0.28238
  Hartree     8.90298    10.71466     8.76289     0.52319    -0.10408    -0.02841
  E(xc)      -6.10496    -5.92073    -6.11920     0.05434    -0.01081    -0.00295
  Local     -17.08667   -28.55413   -16.19990    -3.35047     0.66650     0.18194
  n-local    -5.75350    -6.72184    -5.67853    -0.28567     0.05683     0.01550
  augment     0.29464     0.21064     0.30117    -0.02477     0.00492     0.00134
  Kinetic    21.11335    15.15058    21.57445    -1.75855     0.34982     0.09549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06949     1.28456    -0.02424     0.35829    -0.07128    -0.01948
  in kB       0.11133     2.05809    -0.03884     0.57404    -0.11420    -0.03121
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.111       2.058       0.049       0.574      -0.111      -0.030

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.566E+01 0.207E+02 -.113E+01   -.772E+01 -.283E+02 0.154E+01   0.153E+01 0.559E+01 -.304E+00   -.475E-06 -.626E-05 0.304E-05
   -.566E+01 -.207E+02 0.113E+01   0.772E+01 0.283E+02 -.154E+01   -.153E+01 -.559E+01 0.304E+00   0.131E-04 0.530E-04 -.105E-05
 -----------------------------------------------------------------------------------------------
   -.165E-04 -.624E-04 0.108E-06   0.000E+00 0.000E+00 0.000E+00   -.201E-05 -.776E-05 -.686E-06   0.126E-04 0.467E-04 0.199E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90796      4.66282      5.01831        -0.534939     -1.959578      0.106268
      5.09204      5.33718      4.98169         0.534933      1.959555     -0.106266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000023      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443791 eV

  energy  without entropy=       -6.72443791  energy(sigma->0) =       -6.72443791
 d Force =-0.2036830E-05[ 0.383E-03,-0.387E-03]  d Energy =-0.2171891E-05 0.135E-06
 d Force = 0.8756126E-06[ 0.556E-02,-0.555E-02]  d Ewald  = 0.8758868E-06-0.274E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1530: 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  =        -6.724438  see above
  kinetic energy EKIN   =         0.027478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.87 K)
  nose potential ES     =        -0.003205
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3022: real time      1.3043


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4214

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1742681E-05  (-0.5506423E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.22808E-04    rms(broyden)= 0.22585E-04
  rms(prec ) = 0.31234E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467631
  -Hartree energ DENC   =       -28.38067654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683541
  PAW double counting   =        26.92233177      -26.98189798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443593 eV

  energy without entropy =       -6.72443593  energy(sigma->0) =       -6.72443593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3168519E-06  (-0.1570189E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467631
  -Hartree energ DENC   =       -28.38057966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682123
  PAW double counting   =        26.92205324      -26.98161851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947528
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443625 eV

  energy without entropy =       -6.72443625  energy(sigma->0) =       -6.72443625


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3719     alpha+bet : -0.0552

 val. band max:      -10.5547376399   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658374096   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3889002302
 Fermi energy:       -10.4752418852

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1658      0.00000
      3       0.5297      0.00000
      4       0.9749      0.00000
      5       0.9794      0.00000
      6       1.3486      0.00000
      7       1.3690      0.00000
      8       1.3948      0.00000
      9       1.9777      0.00000
     10       2.2697      0.00000
     11       2.2833      0.00000
     12       2.7280      0.00000
     13       2.7336      0.00000
     14       2.7577      0.00000
     15       2.8429      0.00000
     16       2.8812      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.001  -0.003
 -4.041  -6.881  -0.021   0.002  -0.006
 -0.011  -0.021  -0.313  -0.002   0.006
  0.001   0.002  -0.002  -0.336  -0.000
 -0.003  -0.006   0.006  -0.000  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.414  -0.033   0.113
 -0.392   0.052  -0.055   0.004  -0.015
  0.414  -0.055   0.058  -0.005   0.016
 -0.033   0.004  -0.005   0.000  -0.001
  0.113  -0.015   0.016  -0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1208: real time      0.1209
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.31061    16.33896    -2.61368     5.18429    -1.49148    -0.40710
  Hartree     8.90249    10.70882     8.76913     0.52158    -0.15005    -0.04096
  E(xc)      -6.10504    -5.92134    -6.11860     0.05417    -0.01558    -0.00425
  Local     -17.08373   -28.51736   -16.23953    -3.34020     0.96095     0.26229
  n-local    -5.75324    -6.71872    -5.68187    -0.28479     0.08193     0.02235
  augment     0.29466     0.21090     0.30085    -0.02469     0.00710     0.00194
  Kinetic    21.11478    15.16963    21.55374    -1.75315     0.50436     0.13765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06907     1.28064    -0.02021     0.35722    -0.10277    -0.02808
  in kB       0.11066     2.05181    -0.03238     0.57232    -0.16465    -0.04499
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.111       2.052       0.055       0.572      -0.159      -0.043

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.565E+01 0.207E+02 -.162E+01   -.770E+01 -.282E+02 0.222E+01   0.152E+01 0.559E+01 -.439E+00   -.117E-06 -.604E-05 -.184E-05
   -.565E+01 -.207E+02 0.162E+01   0.770E+01 0.282E+02 -.222E+01   -.152E+01 -.559E+01 0.439E+00   -.163E-04 -.548E-04 0.155E-05
 -----------------------------------------------------------------------------------------------
   0.216E-04 0.793E-04 -.307E-05   0.000E+00 0.000E+00 0.000E+00   0.269E-05 0.994E-05 0.272E-06   -.164E-04 -.608E-04 -.290E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90811      4.66332      5.02644        -0.534099     -1.956705      0.153593
      5.09189      5.33668      4.97356         0.534107      1.956733     -0.153597
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000028     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443625 eV

  energy  without entropy=       -6.72443625  energy(sigma->0) =       -6.72443625
 d Force =-0.1540180E-05[ 0.385E-03,-0.388E-03]  d Energy =-0.1665686E-05 0.126E-06
 d Force = 0.1371001E-05[ 0.556E-02,-0.556E-02]  d Ewald  = 0.1371429E-05-0.428E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: 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  =        -6.724436  see above
  kinetic energy EKIN   =         0.027502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.14 K)
  nose potential ES     =        -0.003229
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 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      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3107: real time      1.3126


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.1197: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4089

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1111226E-06  (-0.6789423E-07)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.14767E-04    rms(broyden)= 0.14350E-04
  rms(prec ) = 0.20968E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467445
  -Hartree energ DENC   =       -28.38038452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679280
  PAW double counting   =        26.92268494      -26.98224807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964208
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443604 eV

  energy without entropy =       -6.72443604  energy(sigma->0) =       -6.72443604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1783: real time      0.1784

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2572229E-06  (-0.5750564E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467445
  -Hartree energ DENC   =       -28.38042541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679870
  PAW double counting   =        26.92283710      -26.98240071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443630 eV

  energy without entropy =       -6.72443630  energy(sigma->0) =       -6.72443630


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3680     alpha+bet : -0.0552

 val. band max:      -10.5548034294   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1620353746   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3927680548
 Fermi energy:       -10.4753051611

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1620      0.00000
      3       0.5316      0.00000
      4       0.9759      0.00000
      5       0.9795      0.00000
      6       1.3591      0.00000
      7       1.3680      0.00000
      8       1.3994      0.00000
      9       1.9764      0.00000
     10       2.2826      0.00000
     11       2.2876      0.00000
     12       2.7301      0.00000
     13       2.7348      0.00000
     14       2.7605      0.00000
     15       2.8558      0.00000
     16       2.8815      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.001  -0.003
 -4.041  -6.881  -0.021   0.002  -0.006
 -0.011  -0.021  -0.313  -0.002   0.006
  0.001   0.002  -0.002  -0.336  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.414  -0.043   0.113
 -0.392   0.052  -0.055   0.006  -0.015
  0.414  -0.055   0.058  -0.006   0.016
 -0.043   0.006  -0.006   0.001  -0.002
  0.113  -0.015   0.016  -0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1248: real time      0.1248
    FORLOC:  cpu time      0.0097: real time      0.0097
    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      0.1190: 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      -1.31665    16.26173    -2.53041     5.16278    -1.94535    -0.53093
  Hartree     8.90190    10.70094     8.77768     0.51942    -0.19572    -0.05342
  E(xc)      -6.10507    -5.92212    -6.11770     0.05395    -0.02032    -0.00555
  Local     -17.07983   -28.46737   -16.29348    -3.32634     1.25337     0.34207
  n-local    -5.75292    -6.71451    -5.68644    -0.28361     0.10687     0.02915
  augment     0.29469     0.21127     0.30045    -0.02459     0.00927     0.00253
  Kinetic    21.11689    15.19570    21.52575    -1.74588     0.65785     0.17953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06875     1.27539    -0.01442     0.35572    -0.13403    -0.03662
  in kB       0.11015     2.04339    -0.02311     0.56993    -0.21475    -0.05867
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.110       2.044       0.064       0.570      -0.207      -0.057

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.563E+01 0.206E+02 -.212E+01   -.769E+01 -.282E+02 0.290E+01   0.152E+01 0.557E+01 -.573E+00   0.312E-05 0.105E-04 0.219E-05
   -.563E+01 -.206E+02 0.212E+01   0.769E+01 0.282E+02 -.290E+01   -.152E+01 -.557E+01 0.573E+00   0.110E-04 0.416E-04 -.511E-05
 -----------------------------------------------------------------------------------------------
   -.183E-04 -.679E-04 0.570E-05   0.000E+00 0.000E+00 0.000E+00   -.227E-05 -.852E-05 0.597E-06   0.141E-04 0.521E-04 -.292E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90830      4.66400      5.03455        -0.532951     -1.952707      0.200843
      5.09170      5.33600      4.96545         0.532944      1.952682     -0.200840
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000024      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443630 eV

  energy  without entropy=       -6.72443630  energy(sigma->0) =       -6.72443630
 d Force =-0.1164815E-06[ 0.386E-03,-0.386E-03]  d Energy = 0.5149365E-07-0.168E-06
 d Force = 0.1853805E-05[ 0.557E-02,-0.556E-02]  d Ewald  = 0.1854384E-05-0.579E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724436  see above
  kinetic energy EKIN   =         0.027498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.10 K)
  nose potential ES     =        -0.003225
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 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      0.0721: real time      0.0721
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3105: real time      1.3122


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0764
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1046
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4079: real time      0.4080

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6232556E-06  (-0.6897441E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.16884E-04    rms(broyden)= 0.16549E-04
  rms(prec ) = 0.29239E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467212
  -Hartree energ DENC   =       -28.38059940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682612
  PAW double counting   =        26.92474489      -26.98431053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945629
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443667 eV

  energy without entropy =       -6.72443667  energy(sigma->0) =       -6.72443667


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0494: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1708

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2707769E-06  (-0.8671641E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467212
  -Hartree energ DENC   =       -28.38054362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681764
  PAW double counting   =        26.92456323      -26.98412824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443694 eV

  energy without entropy =       -6.72443694  energy(sigma->0) =       -6.72443694


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3745     alpha+bet : -0.0552

 val. band max:      -10.5547522503   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683246792   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3864275711
 Fermi energy:       -10.4752887787

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1683      0.00000
      3       0.5295      0.00000
      4       0.9739      0.00000
      5       0.9781      0.00000
      6       1.3383      0.00000
      7       1.3790      0.00000
      8       1.3897      0.00000
      9       1.9522      0.00000
     10       2.2833      0.00000
     11       2.3022      0.00000
     12       2.7251      0.00000
     13       2.7301      0.00000
     14       2.7589      0.00000
     15       2.8308      0.00000
     16       2.8757      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.001  -0.003
 -4.041  -6.881  -0.021   0.003  -0.006
 -0.011  -0.021  -0.313  -0.003   0.006
  0.001   0.003  -0.003  -0.336  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.412  -0.052   0.113
 -0.392   0.052  -0.055   0.007  -0.015
  0.412  -0.055   0.057  -0.007   0.016
 -0.052   0.007  -0.007   0.001  -0.002
  0.113  -0.015   0.016  -0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1241: real time      0.1241
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1194: 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      -1.32420    16.16416    -2.42530     5.13575    -2.39487    -0.65354
  Hartree     8.90111    10.69094     8.78842     0.51670    -0.24094    -0.06576
  E(xc)      -6.10517    -5.92316    -6.11663     0.05366    -0.02502    -0.00683
  Local     -17.07493   -28.40413   -16.36158    -3.30892     1.54300     0.42107
  n-local    -5.75250    -6.70916    -5.69219    -0.28212     0.13156     0.03588
  augment     0.29472     0.21174     0.29998    -0.02446     0.01141     0.00311
  Kinetic    21.11938    15.22852    21.49029    -1.73674     0.80986     0.22099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06816     1.26866    -0.00727     0.35386    -0.16501    -0.04507
  in kB       0.10921     2.03262    -0.01164     0.56695    -0.26437    -0.07222
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.109       2.034       0.075       0.567      -0.255      -0.070

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.562E+01 0.206E+02 -.262E+01   -.767E+01 -.281E+02 0.358E+01   0.152E+01 0.556E+01 -.707E+00   -.546E-05 -.139E-04 0.264E-05
   -.562E+01 -.206E+02 0.262E+01   0.767E+01 0.281E+02 -.358E+01   -.152E+01 -.556E+01 0.707E+00   -.140E-04 -.569E-04 0.449E-05
 -----------------------------------------------------------------------------------------------
   0.254E-04 0.930E-04 -.101E-04   0.000E+00 0.000E+00 0.000E+00   0.318E-05 0.116E-04 -.885E-06   -.194E-04 -.708E-04 0.712E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90855      4.66486      5.04265        -0.531524     -1.947697      0.247962
      5.09145      5.33514      4.95735         0.531533      1.947730     -0.247966
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000034     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443694 eV

  energy  without entropy=       -6.72443694  energy(sigma->0) =       -6.72443694
 d Force = 0.1265286E-05[ 0.387E-03,-0.385E-03]  d Energy = 0.6368096E-06 0.628E-06
 d Force = 0.2318544E-05[ 0.556E-02,-0.556E-02]  d Ewald  = 0.2329083E-05-0.105E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724437  see above
  kinetic energy EKIN   =         0.027467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.73 K)
  nose potential ES     =        -0.003194
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0730: real time      0.0731
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2993: real time      1.3010


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1045: real time      0.1045
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4210: real time      0.4211

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1605783E-05  (-0.7677090E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.24112E-04    rms(broyden)= 0.23883E-04
  rms(prec ) = 0.37621E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466936
  -Hartree energ DENC   =       -28.38034486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679006
  PAW double counting   =        26.92541702      -26.98497979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967649
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443827 eV

  energy without entropy =       -6.72443827  energy(sigma->0) =       -6.72443827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1708

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3988971E-06  (-0.2313392E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466936
  -Hartree energ DENC   =       -28.38043661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680288
  PAW double counting   =        26.92566042      -26.98522405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959710
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443867 eV

  energy without entropy =       -6.72443867  energy(sigma->0) =       -6.72443867


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3780     alpha+bet : -0.0552

 val. band max:      -10.5547985513   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716920514   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3831064998
 Fermi energy:       -10.4753452588

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1717      0.00000
      3       0.5279      0.00000
      4       0.9714      0.00000
      5       0.9796      0.00000
      6       1.3254      0.00000
      7       1.3752      0.00000
      8       1.3924      0.00000
      9       1.9480      0.00000
     10       2.2867      0.00000
     11       2.2976      0.00000
     12       2.7184      0.00000
     13       2.7302      0.00000
     14       2.7622      0.00000
     15       2.8174      0.00000
     16       2.8739      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.002  -0.003
 -4.041  -6.881  -0.021   0.003  -0.006
 -0.011  -0.021  -0.314  -0.003   0.006
  0.002   0.003  -0.003  -0.336  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.411  -0.062   0.112
 -0.392   0.052  -0.054   0.008  -0.015
  0.411  -0.054   0.057  -0.009   0.016
 -0.062   0.008  -0.009   0.001  -0.002
  0.112  -0.015   0.016  -0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1229: real time      0.1230
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1109: real time      0.1110
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1196: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.33323    16.04655    -2.29865     5.10327    -2.83884    -0.77462
  Hartree     8.90020    10.67893     8.80140     0.51344    -0.28561    -0.07794
  E(xc)      -6.10525    -5.92437    -6.11530     0.05332    -0.02966    -0.00809
  Local     -17.06908   -28.32798   -16.44364    -3.28801     1.82905     0.49908
  n-local    -5.75201    -6.70274    -5.69914    -0.28034     0.15595     0.04253
  augment     0.29478     0.21230     0.29943    -0.02431     0.01353     0.00369
  Kinetic    21.12248    15.26817    21.44770    -1.72577     0.96000     0.26193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06763     1.26062     0.00154     0.35161    -0.19559    -0.05342
  in kB       0.10836     2.01974     0.00247     0.56333    -0.31338    -0.08559
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.108       2.021       0.089       0.564      -0.302      -0.082

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.560E+01 0.205E+02 -.312E+01   -.764E+01 -.280E+02 0.425E+01   0.151E+01 0.554E+01 -.841E+00   0.808E-05 0.369E-04 -.250E-05
   -.560E+01 -.205E+02 0.312E+01   0.764E+01 0.280E+02 -.425E+01   -.151E+01 -.554E+01 0.841E+00   0.192E-04 0.628E-04 -.853E-05
 -----------------------------------------------------------------------------------------------
   -.352E-04 -.129E-03 0.158E-04   0.000E+00 0.000E+00 0.000E+00   -.437E-05 -.162E-04 0.125E-05   0.273E-04 0.997E-04 -.110E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90884      4.66591      5.05071        -0.529811     -1.941633      0.294842
      5.09116      5.33409      4.94929         0.529799      1.941588     -0.294836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000046      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443867 eV

  energy  without entropy=       -6.72443867  energy(sigma->0) =       -6.72443867
 d Force = 0.2008750E-05[ 0.387E-03,-0.383E-03]  d Energy = 0.1733903E-05 0.275E-06
 d Force = 0.2760150E-05[ 0.555E-02,-0.555E-02]  d Ewald  = 0.2761011E-05-0.861E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1520: real time      0.1520


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.027408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.05 K)
  nose potential ES     =        -0.003137
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3111: real time      1.3128


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4126

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2549978E-05  (-0.8126163E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.18241E-04    rms(broyden)= 0.17922E-04
  rms(prec ) = 0.24520E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466620
  -Hartree energ DENC   =       -28.38058578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682334
  PAW double counting   =        26.92769630      -26.98726153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444082 eV

  energy without entropy =       -6.72444082  energy(sigma->0) =       -6.72444082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0559
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1641: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2202316E-06  (-0.4660201E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466620
  -Hartree energ DENC   =       -28.38054074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681650
  PAW double counting   =        26.92757658      -26.98714135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950466
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444104 eV

  energy without entropy =       -6.72444104  energy(sigma->0) =       -6.72444104


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3717     alpha+bet : -0.0552

 val. band max:      -10.5547523303   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661119530   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3886403773
 Fermi energy:       -10.4752403794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1661      0.00000
      3       0.5280      0.00000
      4       0.9740      0.00000
      5       0.9819      0.00000
      6       1.3313      0.00000
      7       1.3806      0.00000
      8       1.4028      0.00000
      9       1.9599      0.00000
     10       2.2952      0.00000
     11       2.2979      0.00000
     12       2.7206      0.00000
     13       2.7340      0.00000
     14       2.7659      0.00000
     15       2.8280      0.00000
     16       2.8839      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.011   0.002  -0.003
 -4.041  -6.881  -0.021   0.004  -0.006
 -0.011  -0.021  -0.314  -0.004   0.006
  0.002   0.004  -0.004  -0.335  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.410  -0.072   0.112
 -0.392   0.052  -0.054   0.010  -0.015
  0.410  -0.054   0.057  -0.010   0.015
 -0.072   0.010  -0.010   0.002  -0.003
  0.112  -0.015   0.015  -0.003   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1214: real time      0.1215
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1214: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.34373    15.90927    -2.15087     5.06546    -3.27612    -0.89385
  Hartree     8.89911    10.66486     8.81650     0.50963    -0.32960    -0.08993
  E(xc)      -6.10538    -5.92581    -6.11378     0.05293    -0.03423    -0.00934
  Local     -17.06227   -28.23901   -16.53936    -3.26364     2.11077     0.57590
  n-local    -5.75143    -6.69521    -5.70723    -0.27826     0.17997     0.04907
  augment     0.29484     0.21296     0.29875    -0.02413     0.01561     0.00426
  Kinetic    21.12597    15.31437    21.39787    -1.71298     1.10786     0.30225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06685     1.25118     0.01163     0.34902    -0.22574    -0.06164
  in kB       0.10711     2.00460     0.01863     0.55919    -0.36167    -0.09877
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.107       2.007       0.104       0.560      -0.349      -0.095

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.558E+01 0.205E+02 -.361E+01   -.761E+01 -.279E+02 0.492E+01   0.151E+01 0.552E+01 -.974E+00   -.831E-05 -.271E-04 0.349E-05
   -.558E+01 -.205E+02 0.361E+01   0.761E+01 0.279E+02 -.492E+01   -.151E+01 -.552E+01 0.974E+00   -.142E-04 -.557E-04 0.701E-05
 -----------------------------------------------------------------------------------------------
   0.294E-04 0.108E-03 -.158E-04   0.000E+00 0.000E+00 0.000E+00   0.373E-05 0.136E-04 -.138E-05   -.225E-04 -.829E-04 0.105E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90918      4.66713      5.05874        -0.527816     -1.934549      0.341410
      5.09082      5.33287      4.94126         0.527827      1.934587     -0.341416
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000038     -0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444104 eV

  energy  without entropy=       -6.72444104  energy(sigma->0) =       -6.72444104
 d Force = 0.1463196E-05[ 0.385E-03,-0.382E-03]  d Energy = 0.2371312E-05-0.908E-06
 d Force = 0.3173683E-05[ 0.554E-02,-0.553E-02]  d Ewald  = 0.3164886E-05 0.880E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1517: real time      0.1517


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.027321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.05 K)
  nose potential ES     =        -0.003054
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2960: real time      1.2979


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0747
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0575: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4227

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4264541E-06  (-0.9120867E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.18852E-04    rms(broyden)= 0.18572E-04
  rms(prec ) = 0.28929E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466263
  -Hartree energ DENC   =       -28.38042685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679981
  PAW double counting   =        26.92915779      -26.98872116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444040 eV

  energy without entropy =       -6.72444040  energy(sigma->0) =       -6.72444040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2122768E-06  (-0.2653781E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466263
  -Hartree energ DENC   =       -28.38049592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680979
  PAW double counting   =        26.92931466      -26.98887861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953959
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444061 eV

  energy without entropy =       -6.72444061  energy(sigma->0) =       -6.72444061


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3706     alpha+bet : -0.0552

 val. band max:      -10.5547697934   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654421441   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3893276493
 Fermi energy:       -10.4752915795

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1654      0.00000
      3       0.5280      0.00000
      4       0.9768      0.00000
      5       0.9799      0.00000
      6       1.3579      0.00000
      7       1.3691      0.00000
      8       1.3907      0.00000
      9       1.9800      0.00000
     10       2.2694      0.00000
     11       2.2893      0.00000
     12       2.7272      0.00000
     13       2.7358      0.00000
     14       2.7577      0.00000
     15       2.8507      0.00000
     16       2.8782      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.002  -0.003
 -4.041  -6.881  -0.021   0.004  -0.006
 -0.010  -0.021  -0.314  -0.004   0.006
  0.002   0.004  -0.004  -0.335  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.408  -0.082   0.111
 -0.392   0.052  -0.054   0.011  -0.015
  0.408  -0.054   0.056  -0.011   0.015
 -0.082   0.011  -0.011   0.002  -0.003
  0.111  -0.015   0.015  -0.003   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1210: real time      0.1210
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.35566    15.75277    -1.98246     5.02243    -3.70555    -1.01092
  Hartree     8.89790    10.64885     8.83375     0.50530    -0.37281    -0.10171
  E(xc)      -6.10549    -5.92743    -6.11201     0.05248    -0.03872    -0.01056
  Local     -17.05455   -28.13765   -16.64848    -3.23592     2.38746     0.65132
  n-local    -5.75078    -6.68666    -5.71646    -0.27590     0.20356     0.05550
  augment     0.29489     0.21371     0.29795    -0.02392     0.01764     0.00481
  Kinetic    21.13001    15.36711    21.34117    -1.69842     1.25309     0.34184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06608     1.24046     0.02321     0.34606    -0.25533    -0.06972
  in kB       0.10587     1.98743     0.03718     0.55445    -0.40908    -0.11170
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.106       1.990       0.122       0.555      -0.394      -0.108

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.556E+01 0.204E+02 -.410E+01   -.758E+01 -.278E+02 0.559E+01   0.150E+01 0.550E+01 -.111E+01   0.119E-04 0.384E-04 -.761E-05
   -.556E+01 -.204E+02 0.410E+01   0.758E+01 0.278E+02 -.559E+01   -.150E+01 -.550E+01 0.111E+01   0.129E-04 0.519E-04 -.878E-05
 -----------------------------------------------------------------------------------------------
   -.319E-04 -.118E-03 0.212E-04   0.000E+00 0.000E+00 0.000E+00   -.403E-05 -.148E-04 0.203E-05   0.247E-04 0.903E-04 -.164E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90957      4.66853      5.06672        -0.525538     -1.926435      0.387692
      5.09043      5.33147      4.93328         0.525527      1.926393     -0.387685
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011     -0.000042      0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444061 eV

  energy  without entropy=       -6.72444061  energy(sigma->0) =       -6.72444061
 d Force = 0.1709158E-07[ 0.382E-03,-0.382E-03]  d Energy =-0.4344088E-06 0.452E-06
 d Force = 0.3554658E-05[ 0.552E-02,-0.551E-02]  d Ewald  = 0.3565653E-05-0.110E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1537


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.027208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.74 K)
  nose potential ES     =        -0.002947
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 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      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3067: real time      1.3085


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0748
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4262

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3741060E-05  (-0.1583154E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.18210E-04    rms(broyden)= 0.17926E-04
  rms(prec ) = 0.42542E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465873
  -Hartree energ DENC   =       -28.38056764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682227
  PAW double counting   =        26.93146564      -26.99103019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947190
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443665 eV

  energy without entropy =       -6.72443665  energy(sigma->0) =       -6.72443665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6298255E-06  (-0.8469911E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465873
  -Hartree energ DENC   =       -28.38047569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680842
  PAW double counting   =        26.93128009      -26.99084408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955119
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443728 eV

  energy without entropy =       -6.72443728  energy(sigma->0) =       -6.72443728


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3770     alpha+bet : -0.0552

 val. band max:      -10.5547755928   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712622755   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3835133173
 Fermi energy:       -10.4753136873

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1713      0.00000
      3       0.5271      0.00000
      4       0.9728      0.00000
      5       0.9800      0.00000
      6       1.3440      0.00000
      7       1.3637      0.00000
      8       1.3878      0.00000
      9       1.9744      0.00000
     10       2.2562      0.00000
     11       2.2799      0.00000
     12       2.7228      0.00000
     13       2.7320      0.00000
     14       2.7551      0.00000
     15       2.8365      0.00000
     16       2.8754      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.002  -0.003
 -4.041  -6.881  -0.021   0.005  -0.006
 -0.010  -0.021  -0.314  -0.005   0.006
  0.002   0.005  -0.005  -0.335  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.406  -0.092   0.111
 -0.392   0.052  -0.054   0.012  -0.015
  0.406  -0.054   0.056  -0.013   0.015
 -0.092   0.012  -0.013   0.003  -0.003
  0.111  -0.015   0.015  -0.003   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1238: real time      0.1238
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1178: real time      0.1178
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.36897    15.57760    -1.79398     4.97434    -4.12607    -1.12552
  Hartree     8.89653    10.63092     8.85303     0.50046    -0.41512    -0.11324
  E(xc)      -6.10563    -5.92925    -6.11005     0.05198    -0.04311    -0.01176
  Local     -17.04592   -28.02416   -16.77058    -3.20493     2.65839     0.72516
  n-local    -5.75005    -6.67707    -5.72678    -0.27325     0.22666     0.06180
  augment     0.29495     0.21455     0.29703    -0.02369     0.01964     0.00535
  Kinetic    21.13448    15.42610    21.27766    -1.68215     1.39529     0.38059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06514     1.22845     0.03608     0.34276    -0.28432    -0.07762
  in kB       0.10437     1.96819     0.05781     0.54916    -0.45553    -0.12436
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.105       1.971       0.141       0.550      -0.439      -0.120

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.553E+01 0.203E+02 -.459E+01   -.755E+01 -.277E+02 0.626E+01   0.149E+01 0.547E+01 -.124E+01   -.681E-05 -.360E-04 0.443E-05
   -.553E+01 -.203E+02 0.459E+01   0.755E+01 0.277E+02 -.626E+01   -.149E+01 -.547E+01 0.124E+01   -.736E-05 -.167E-04 0.399E-05
 -----------------------------------------------------------------------------------------------
   0.177E-04 0.666E-04 -.993E-05   0.000E+00 0.000E+00 0.000E+00   0.224E-05 0.879E-05 -.306E-06   -.142E-04 -.527E-04 0.842E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91001      4.67010      5.07464        -0.522973     -1.917266      0.433701
      5.08999      5.32990      4.92536         0.522979      1.917289     -0.433703
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000023     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443728 eV

  energy  without entropy=       -6.72443728  energy(sigma->0) =       -6.72443728
 d Force =-0.1155520E-05[ 0.379E-03,-0.381E-03]  d Energy =-0.3323511E-05 0.217E-05
 d Force = 0.3899394E-05[ 0.549E-02,-0.549E-02]  d Ewald  = 0.3900606E-05-0.121E-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  =        -6.724437  see above
  kinetic energy EKIN   =         0.027071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.15 K)
  nose potential ES     =        -0.002817
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3111: real time      1.3129


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0746
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4229

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1648275E-05  (-0.1706604E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.15816E-04    rms(broyden)= 0.15486E-04
  rms(prec ) = 0.41040E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465453
  -Hartree energ DENC   =       -28.38042926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680303
  PAW double counting   =        26.93321727      -26.99278100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958601
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443501 eV

  energy without entropy =       -6.72443501  energy(sigma->0) =       -6.72443501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0653: real time      0.0652
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6239085E-06  (-0.1370982E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465453
  -Hartree energ DENC   =       -28.38047539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680939
  PAW double counting   =        26.93330424      -26.99286823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443563 eV

  energy without entropy =       -6.72443563  energy(sigma->0) =       -6.72443563


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3775     alpha+bet : -0.0552

 val. band max:      -10.5547732974   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718028267   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3829704708
 Fermi energy:       -10.4753163139

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1718      0.00000
      3       0.5268      0.00000
      4       0.9726      0.00000
      5       0.9799      0.00000
      6       1.3444      0.00000
      7       1.3631      0.00000
      8       1.3867      0.00000
      9       1.9742      0.00000
     10       2.2557      0.00000
     11       2.2794      0.00000
     12       2.7223      0.00000
     13       2.7315      0.00000
     14       2.7546      0.00000
     15       2.8362      0.00000
     16       2.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.003  -0.003
 -4.041  -6.881  -0.021   0.005  -0.006
 -0.010  -0.021  -0.314  -0.005   0.006
  0.003   0.005  -0.005  -0.335  -0.001
 -0.003  -0.006   0.006  -0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.404  -0.102   0.110
 -0.392   0.052  -0.053   0.013  -0.015
  0.404  -0.053   0.055  -0.014   0.015
 -0.102   0.013  -0.014   0.003  -0.004
  0.110  -0.015   0.015  -0.004   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1227: real time      0.1228
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.38362    15.38434    -1.58607     4.92133    -4.53665    -1.23740
  Hartree     8.89504    10.61115     8.87431     0.49513    -0.45642    -0.12450
  E(xc)      -6.10578    -5.93127    -6.10789     0.05142    -0.04740    -0.01293
  Local     -17.03643   -27.89897   -16.90527    -3.17078     2.92293     0.79725
  n-local    -5.74925    -6.66649    -5.73816    -0.27034     0.24921     0.06794
  augment     0.29502     0.21548     0.29599    -0.02343     0.02160     0.00589
  Kinetic    21.13943    15.49121    21.20764    -1.66422     1.53414     0.41842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06415     1.21520     0.05030     0.33911    -0.31260    -0.08533
  in kB       0.10278     1.94696     0.08059     0.54331    -0.50084    -0.13671
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.103       1.951       0.163       0.544      -0.483      -0.132

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.550E+01 0.202E+02 -.507E+01   -.750E+01 -.275E+02 0.692E+01   0.148E+01 0.544E+01 -.137E+01   -.728E-06 -.132E-04 0.306E-06
   -.550E+01 -.202E+02 0.507E+01   0.750E+01 0.275E+02 -.692E+01   -.148E+01 -.544E+01 0.137E+01   -.995E-06 0.710E-05 -.548E-06
 -----------------------------------------------------------------------------------------------
   0.258E-05 0.104E-04 -.105E-05   0.000E+00 0.000E+00 0.000E+00   0.186E-06 0.961E-06 0.206E-06   -.172E-05 -.612E-05 -.242E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91050      4.67185      5.08251        -0.520133     -1.907088      0.479418
      5.08950      5.32815      4.91749         0.520134      1.907093     -0.479419
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443563 eV

  energy  without entropy=       -6.72443563  energy(sigma->0) =       -6.72443563
 d Force =-0.1374484E-05[ 0.377E-03,-0.380E-03]  d Energy =-0.1654192E-05 0.280E-06
 d Force = 0.4204710E-05[ 0.546E-02,-0.546E-02]  d Ewald  = 0.4206014E-05-0.130E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724436  see above
  kinetic energy EKIN   =         0.026913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.32 K)
  nose potential ES     =        -0.002668
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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=-0.991
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3082: real time      1.3100


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1058: real time      0.1058
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4247: real time      0.4249

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2236986E-05  (-0.2419040E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.12010E-04    rms(broyden)= 0.11556E-04
  rms(prec ) = 0.16613E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465006
  -Hartree energ DENC   =       -28.38053676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681830
  PAW double counting   =        26.93503301      -26.99459742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949086
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443724 eV

  energy without entropy =       -6.72443724  energy(sigma->0) =       -6.72443724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    --------------------------------------------
      LOOP:  cpu time      0.1709: real time      0.1709

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2030893E-06  (-0.3267033E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465006
  -Hartree energ DENC   =       -28.38047632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680897
  PAW double counting   =        26.93493050      -26.99449453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443745 eV

  energy without entropy =       -6.72443745  energy(sigma->0) =       -6.72443745


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3704     alpha+bet : -0.0552

 val. band max:      -10.5547712801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650054074   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3897658727
 Fermi energy:       -10.4752532689

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1650      0.00000
      3       0.5277      0.00000
      4       0.9745      0.00000
      5       0.9821      0.00000
      6       1.3352      0.00000
      7       1.3809      0.00000
      8       1.4043      0.00000
      9       1.9670      0.00000
     10       2.2931      0.00000
     11       2.2963      0.00000
     12       2.7209      0.00000
     13       2.7354      0.00000
     14       2.7639      0.00000
     15       2.8323      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
 -2.344  -4.041  -0.010   0.003  -0.003
 -4.041  -6.881  -0.021   0.006  -0.006
 -0.010  -0.021  -0.315  -0.006   0.006
  0.003   0.006  -0.006  -0.334  -0.002
 -0.003  -0.006   0.006  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.402  -0.111   0.110
 -0.392   0.052  -0.053   0.015  -0.014
  0.402  -0.053   0.054  -0.015   0.015
 -0.111   0.015  -0.015   0.004  -0.004
  0.110  -0.014   0.015  -0.004   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1213: real time      0.1213
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    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      -1.39957    15.17364    -1.35942     4.86360    -4.93637    -1.34629
  Hartree     8.89340    10.58958     8.89750     0.48932    -0.49664    -0.13545
  E(xc)      -6.10595    -5.93346    -6.10553     0.05082    -0.05158    -0.01407
  Local     -17.02609   -27.76246   -17.05210    -3.13358     3.18047     0.86740
  n-local    -5.74837    -6.65496    -5.75057    -0.26717     0.27116     0.07392
  augment     0.29509     0.21649     0.29490    -0.02316     0.02351     0.00641
  Kinetic    21.14479    15.56218    21.13127    -1.64471     1.66931     0.45524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06304     1.20075     0.06580     0.33513    -0.34015    -0.09283
  in kB       0.10100     1.92382     0.10542     0.53694    -0.54497    -0.14873
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.101       1.929       0.186       0.538      -0.525      -0.143

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.547E+01 0.200E+02 -.555E+01   -.746E+01 -.274E+02 0.757E+01   0.148E+01 0.541E+01 -.150E+01   0.343E-05 0.150E-04 -.298E-05
   -.547E+01 -.200E+02 0.555E+01   0.746E+01 0.274E+02 -.757E+01   -.148E+01 -.541E+01 0.150E+01   0.365E-05 0.114E-04 -.103E-05
 -----------------------------------------------------------------------------------------------
   -.964E-05 -.361E-04 0.840E-05   0.000E+00 0.000E+00 0.000E+00   -.107E-05 -.433E-05 0.671E-06   0.708E-05 0.264E-04 -.402E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91103      4.67376      5.09030        -0.517049     -1.896000      0.524800
      5.08897      5.32624      4.90970         0.517046      1.895986     -0.524795
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000014      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443745 eV

  energy  without entropy=       -6.72443745  energy(sigma->0) =       -6.72443745
 d Force =-0.6838165E-06[ 0.376E-03,-0.377E-03]  d Energy = 0.1816167E-05-0.250E-05
 d Force = 0.4467986E-05[ 0.543E-02,-0.542E-02]  d Ewald  = 0.4469368E-05-0.138E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1545: 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  =        -6.724437  see above
  kinetic energy EKIN   =         0.026739
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.29 K)
  nose potential ES     =        -0.002500
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 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      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3191: real time      1.3210


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0768
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1210: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4247: real time      0.4249

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4004718E-05  (-0.3311937E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.20494E-04    rms(broyden)= 0.20260E-04
  rms(prec ) = 0.51597E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464537
  -Hartree energ DENC   =       -28.38040664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680420
  PAW double counting   =        26.93594352      -26.99550707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959905
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443324 eV

  energy without entropy =       -6.72443324  energy(sigma->0) =       -6.72443324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1711: real time      0.1711

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9380280E-06  (-0.1947537E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464537
  -Hartree energ DENC   =       -28.38053200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682124
  PAW double counting   =        26.93616894      -26.99573323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949092
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443418 eV

  energy without entropy =       -6.72443418  energy(sigma->0) =       -6.72443418


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.5547454593   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780267010   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3767187583
 Fermi energy:       -10.4753444193

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1780      0.00000
      3       0.5269      0.00000
      4       0.9682      0.00000
      5       0.9787      0.00000
      6       1.3158      0.00000
      7       1.3681      0.00000
      8       1.3854      0.00000
      9       1.9379      0.00000
     10       2.2790      0.00000
     11       2.2897      0.00000
     12       2.7111      0.00000
     13       2.7294      0.00000
     14       2.7592      0.00000
     15       2.8043      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
 -2.344  -4.041  -0.010   0.003  -0.003
 -4.041  -6.881  -0.021   0.006  -0.006
 -0.010  -0.021  -0.315  -0.006   0.006
  0.003   0.006  -0.006  -0.334  -0.002
 -0.003  -0.006   0.006  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.399  -0.121   0.109
 -0.392   0.052  -0.053   0.016  -0.014
  0.399  -0.053   0.054  -0.016   0.015
 -0.121   0.016  -0.016   0.005  -0.004
  0.109  -0.014   0.015  -0.004   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1211: real time      0.1211
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1108: real time      0.1109
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -1.41677    14.94617    -1.11476     4.80131    -5.32437    -1.45195
  Hartree     8.89164    10.56629     8.92255     0.48306    -0.53568    -0.14609
  E(xc)      -6.10614    -5.93584    -6.10300     0.05017    -0.05563    -0.01517
  Local     -17.01494   -27.61510   -17.21060    -3.09345     3.43044     0.93548
  n-local    -5.74743    -6.64251    -5.76396    -0.26374     0.29247     0.07973
  augment     0.29518     0.21759     0.29374    -0.02286     0.02537     0.00691
  Kinetic    21.15059    15.63880    21.04884    -1.62365     1.80051     0.49097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06187     1.18516     0.08256     0.33083    -0.36688    -0.10011
  in kB       0.09912     1.89883     0.13228     0.53005    -0.58780    -0.16040
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.100       1.905       0.211       0.532      -0.566      -0.154

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.543E+01 0.199E+02 -.602E+01   -.741E+01 -.272E+02 0.822E+01   0.147E+01 0.538E+01 -.163E+01   0.947E-06 0.166E-04 -.220E-06
   -.543E+01 -.199E+02 0.602E+01   0.741E+01 0.272E+02 -.822E+01   -.147E+01 -.538E+01 0.163E+01   -.250E-05 -.230E-04 0.330E-05
 -----------------------------------------------------------------------------------------------
   0.216E-05 0.864E-05 -.382E-05   0.000E+00 0.000E+00 0.000E+00   0.241E-06 0.111E-05 -.729E-06   -.156E-05 -.646E-05 0.308E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91161      4.67584      5.09802        -0.513690     -1.883920      0.569765
      5.08839      5.32416      4.90198         0.513690      1.883924     -0.569766
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443418 eV

  energy  without entropy=       -6.72443418  energy(sigma->0) =       -6.72443418
 d Force = 0.4716172E-06[ 0.375E-03,-0.374E-03]  d Energy =-0.3269779E-05 0.374E-05
 d Force = 0.4687370E-05[ 0.539E-02,-0.539E-02]  d Ewald  = 0.4688812E-05-0.144E-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  =        -6.724434  see above
  kinetic energy EKIN   =         0.026552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.13 K)
  nose potential ES     =        -0.002319
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 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      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3203: real time      1.3221


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0739
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4109: real time      0.4110

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2556521E-05  (-0.3608315E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.27093E-04    rms(broyden)= 0.26901E-04
  rms(prec ) = 0.76427E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464051
  -Hartree energ DENC   =       -28.38059047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683338
  PAW double counting   =        26.93650513      -26.99606965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443068 eV

  energy without entropy =       -6.72443068  energy(sigma->0) =       -6.72443068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0427: real time      0.0427
       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      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.3961: real time      0.3963

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1479398E-05  (-0.6490925E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.17991E-04    rms(broyden)= 0.17977E-04
  rms(prec ) = 0.64614E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4267
  1.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464051
  -Hartree energ DENC   =       -28.38048460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681612
  PAW double counting   =        26.93626744      -26.99583130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952676
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443216 eV

  energy without entropy =       -6.72443216  energy(sigma->0) =       -6.72443216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.1205: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.3921: real time      0.3922

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3048507E-05  (-0.7916370E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.10169E-04    rms(broyden)= 0.10167E-04
  rms(prec ) = 0.44164E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0102
  1.0450  2.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464051
  -Hartree energ DENC   =       -28.38047462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681145
  PAW double counting   =        26.93625219      -26.99581595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953521
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443521 eV

  energy without entropy =       -6.72443521  energy(sigma->0) =       -6.72443521


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.3977: real time      0.3979

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3807967E-05  (-0.4287863E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.10401E-04    rms(broyden)= 0.10401E-04
  rms(prec ) = 0.15977E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4205
  6.7005  1.0254  2.5356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464051
  -Hartree energ DENC   =       -28.38047704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680759
  PAW double counting   =        26.93625119      -26.99581496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443902 eV

  energy without entropy =       -6.72443902  energy(sigma->0) =       -6.72443902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1704: real time      0.1705

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4747907E-06  (-0.1282014E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464051
  -Hartree energ DENC   =       -28.38049224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680946
  PAW double counting   =        26.93626914      -26.99583302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443949 eV

  energy without entropy =       -6.72443949  energy(sigma->0) =       -6.72443949


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3647     alpha+bet : -0.0552

 val. band max:      -10.5547598870   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1595000158   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3952598712
 Fermi energy:       -10.4752551133

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1595      0.00000
      3       0.5292      0.00000
      4       0.9779      0.00000
      5       0.9827      0.00000
      6       1.3666      0.00000
      7       1.3747      0.00000
      8       1.3972      0.00000
      9       1.9798      0.00000
     10       2.2877      0.00000
     11       2.2941      0.00000
     12       2.7280      0.00000
     13       2.7373      0.00000
     14       2.7629      0.00000
     15       2.8637      0.00000
     16       2.8827      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.003  -0.003
 -4.041  -6.881  -0.020   0.007  -0.006
 -0.010  -0.020  -0.315  -0.007   0.006
  0.003   0.007  -0.007  -0.334  -0.002
 -0.003  -0.006   0.006  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.396  -0.130   0.108
 -0.392   0.052  -0.052   0.017  -0.014
  0.396  -0.052   0.053  -0.017   0.014
 -0.130   0.017  -0.017   0.006  -0.005
  0.108  -0.014   0.014  -0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1237: real time      0.1237
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1106: real time      0.1107
    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      -1.43515    14.70264    -0.85284     4.73466    -5.69985    -1.55418
  Hartree     8.88976    10.54137     8.94935     0.47635    -0.57345    -0.15637
  E(xc)      -6.10632    -5.93836    -6.10026     0.04947    -0.05956    -0.01624
  Local     -17.00303   -27.45733   -17.38028    -3.05050     3.67237     1.00135
  n-local    -5.74642    -6.62919    -5.77830    -0.26008     0.31309     0.08534
  augment     0.29527     0.21877     0.29253    -0.02254     0.02716     0.00740
  Kinetic    21.15678    15.72084    20.96062    -1.60109     1.92750     0.52554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06062     1.16849     0.10055     0.32626    -0.39274    -0.10715
  in kB       0.09713     1.87212     0.16111     0.52273    -0.62924    -0.17168
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.098       1.879       0.239       0.525      -0.606      -0.165

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.539E+01 0.198E+02 -.649E+01   -.736E+01 -.270E+02 0.886E+01   0.146E+01 0.534E+01 -.175E+01   0.333E-06 0.670E-06 -.102E-06
   -.539E+01 -.198E+02 0.649E+01   0.736E+01 0.270E+02 -.886E+01   -.146E+01 -.534E+01 0.175E+01   -.149E-05 -.493E-05 0.127E-05
 -----------------------------------------------------------------------------------------------
   0.920E-06 0.349E-05 -.130E-05   0.000E+00 0.000E+00 0.000E+00   0.109E-06 0.419E-06 -.201E-06   -.115E-05 -.426E-05 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91223      4.67808      5.10567        -0.510083     -1.870966      0.614227
      5.08777      5.32192      4.89433         0.510083      1.870966     -0.614228
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443949 eV

  energy  without entropy=       -6.72443949  energy(sigma->0) =       -6.72443949
 d Force = 0.1290056E-05[ 0.372E-03,-0.370E-03]  d Energy = 0.5316114E-05-0.403E-05
 d Force = 0.4861570E-05[ 0.536E-02,-0.535E-02]  d Ewald  = 0.4863066E-05-0.150E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.026356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.84 K)
  nose potential ES     =        -0.002125
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.4932: real time      2.4954


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1133
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4260: real time      0.4263

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1220612E-04  (-0.2224388E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.25456E-04    rms(broyden)= 0.25321E-04
  rms(prec ) = 0.10092E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463551
  -Hartree energ DENC   =       -28.38042858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681002
  PAW double counting   =        26.93544024      -26.99500344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956698
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442681 eV

  energy without entropy =       -6.72442681  energy(sigma->0) =       -6.72442681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0653: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.3996: real time      0.3998

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2485679E-05  (-0.1551106E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.22732E-04    rms(broyden)= 0.22724E-04
  rms(prec ) = 0.88415E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6167
  0.6167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463551
  -Hartree energ DENC   =       -28.38038796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680241
  PAW double counting   =        26.93539998      -26.99496301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442930 eV

  energy without entropy =       -6.72442930  energy(sigma->0) =       -6.72442930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0655: 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      0.1159: real time      0.1159
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4160: real time      0.4163

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6430354E-05  (-0.2216552E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.12413E-04    rms(broyden)= 0.12413E-04
  rms(prec ) = 0.50267E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2528
  0.8400  5.6656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463551
  -Hartree energ DENC   =       -28.38056647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682486
  PAW double counting   =        26.93586162      -26.99542586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945182
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443573 eV

  energy without entropy =       -6.72443573  energy(sigma->0) =       -6.72443573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1132: real time      0.1132
    MIXING:  cpu time      0.1206: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4116

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4119412E-05  (-0.5211366E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.12547E-04    rms(broyden)= 0.12547E-04
  rms(prec ) = 0.21507E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5063
  7.0561  0.9952  2.4675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463551
  -Hartree energ DENC   =       -28.38066914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683819
  PAW double counting   =        26.93610855      -26.99567345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10936595
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443985 eV

  energy without entropy =       -6.72443985  energy(sigma->0) =       -6.72443985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1701: real time      0.1702

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9078505E-06  (-0.1831879E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463551
  -Hartree energ DENC   =       -28.38033287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678657
  PAW double counting   =        26.93527062      -26.99483314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965388
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444075 eV

  energy without entropy =       -6.72444075  energy(sigma->0) =       -6.72444075


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3656     alpha+bet : -0.0552

 val. band max:      -10.5548269391   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1610226029   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3938043363
 Fermi energy:       -10.4752910779

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1610      0.00000
      3       0.5277      0.00000
      4       0.9774      0.00000
      5       0.9830      0.00000
      6       1.3489      0.00000
      7       1.3849      0.00000
      8       1.4035      0.00000
      9       1.9767      0.00000
     10       2.2925      0.00000
     11       2.2998      0.00000
     12       2.7222      0.00000
     13       2.7389      0.00000
     14       2.7647      0.00000
     15       2.8486      0.00000
     16       2.8879      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.004  -0.003
 -4.041  -6.881  -0.020   0.007  -0.006
 -0.010  -0.020  -0.315  -0.007   0.006
  0.004   0.007  -0.007  -0.333  -0.002
 -0.003  -0.006   0.006  -0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.393  -0.139   0.107
 -0.392   0.052  -0.052   0.018  -0.014
  0.393  -0.052   0.052  -0.018   0.014
 -0.139   0.018  -0.018   0.007  -0.005
  0.107  -0.014   0.014  -0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -1.45468    14.44378    -0.57447     4.66385    -6.06210    -1.65277
  Hartree     8.88778    10.51490     8.97786     0.46923    -0.60990    -0.16629
  E(xc)      -6.10649    -5.94103    -6.09733     0.04873    -0.06334    -0.01727
  Local     -16.99040   -27.28968   -17.56064    -3.00489     3.90577     1.06488
  n-local    -5.74537    -6.61504    -5.79355    -0.25619     0.33299     0.09076
  augment     0.29537     0.22002     0.29124    -0.02221     0.02888     0.00787
  Kinetic    21.16342    15.80807    20.86692    -1.57716     2.05000     0.55889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05937     1.15077     0.11977     0.32136    -0.41770    -0.11395
  in kB       0.09512     1.84374     0.19190     0.51488    -0.66923    -0.18256
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.096       1.851       0.268       0.517      -0.645      -0.176

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.696E+01   -.730E+01 -.268E+02 0.949E+01   0.145E+01 0.530E+01 -.188E+01   -.102E-04 -.364E-04 0.113E-04
   -.535E+01 -.196E+02 0.696E+01   0.730E+01 0.268E+02 -.949E+01   -.145E+01 -.530E+01 0.188E+01   0.114E-04 0.421E-04 -.138E-04
 -----------------------------------------------------------------------------------------------
   -.137E-05 -.628E-05 0.275E-05   0.000E+00 0.000E+00 0.000E+00   -.757E-07 -.767E-06 0.466E-06   0.119E-05 0.564E-05 -.252E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91289      4.68048      5.11323        -0.506220     -1.857058      0.658146
      5.08711      5.31952      4.88677         0.506220      1.857057     -0.658145
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444075 eV

  energy  without entropy=       -6.72444075  energy(sigma->0) =       -6.72444075
 d Force = 0.1231089E-05[ 0.369E-03,-0.367E-03]  d Energy = 0.1262386E-05-0.313E-07
 d Force = 0.4989788E-05[ 0.532E-02,-0.531E-02]  d Ewald  = 0.4991320E-05-0.153E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1519: real time      0.1520


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.026152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.48 K)
  nose potential ES     =        -0.001923
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 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      0.0761: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      2.5591: real time      2.5616


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1133: real time      0.1133
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4289

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3095056E-05  (-0.4873085E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448723 magnetization 

 Broyden mixing:
  rms(total) = 0.32706E-04    rms(broyden)= 0.32575E-04
  rms(prec ) = 0.55186E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463044
  -Hartree energ DENC   =       -28.38021868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677611
  PAW double counting   =        26.93373174      -26.99329363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10974916
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443675 eV

  energy without entropy =       -6.72443675  energy(sigma->0) =       -6.72443675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0554
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1156
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4056: real time      0.4058

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1145650E-05  (-0.2198707E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.10465E-04    rms(broyden)= 0.10439E-04
  rms(prec ) = 0.33211E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1292
  1.1292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463044
  -Hartree energ DENC   =       -28.38044373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680792
  PAW double counting   =        26.93424436      -26.99380781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443790 eV

  energy without entropy =       -6.72443790  energy(sigma->0) =       -6.72443790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0495: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.4019: real time      0.4020

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1078508E-05  (-0.2229754E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.76343E-05    rms(broyden)= 0.76325E-05
  rms(prec ) = 0.26557E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1747
  1.0673  3.2822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463044
  -Hartree energ DENC   =       -28.38046741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681012
  PAW double counting   =        26.93430219      -26.99386586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953488
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443898 eV

  energy without entropy =       -6.72443898  energy(sigma->0) =       -6.72443898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.3971: real time      0.3972

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2529759E-05  (-0.2877044E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.33281E-05    rms(broyden)= 0.33277E-05
  rms(prec ) = 0.67013E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3328
  4.5026  1.0324  1.4634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463044
  -Hartree energ DENC   =       -28.38050371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681194
  PAW double counting   =        26.93440462      -26.99396855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444151 eV

  energy without entropy =       -6.72444151  energy(sigma->0) =       -6.72444151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1000103E-06  (-0.7088730E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463044
  -Hartree energ DENC   =       -28.38049471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681040
  PAW double counting   =        26.93434904      -26.99391282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444161 eV

  energy without entropy =       -6.72444161  energy(sigma->0) =       -6.72444161


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3634     alpha+bet : -0.0552

 val. band max:      -10.5547551921   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1585386214   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3962165707
 Fermi energy:       -10.4752246684

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1585      0.00000
      3       0.5288      0.00000
      4       0.9793      0.00000
      5       0.9829      0.00000
      6       1.3623      0.00000
      7       1.3891      0.00000
      8       1.3922      0.00000
      9       1.9753      0.00000
     10       2.2915      0.00000
     11       2.3036      0.00000
     12       2.7265      0.00000
     13       2.7393      0.00000
     14       2.7633      0.00000
     15       2.8639      0.00000
     16       2.8870      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.004  -0.003
 -4.041  -6.881  -0.020   0.008  -0.005
 -0.010  -0.020  -0.316  -0.008   0.006
  0.004   0.008  -0.008  -0.333  -0.002
 -0.003  -0.005   0.006  -0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.390  -0.149   0.106
 -0.392   0.052  -0.052   0.020  -0.014
  0.390  -0.052   0.051  -0.020   0.014
 -0.149   0.020  -0.020   0.007  -0.005
  0.106  -0.014   0.014  -0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1236: real time      0.1236
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1112
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1198: real time      0.1198
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47529    14.17036    -0.28044     4.58909    -6.41048    -1.74755
  Hartree     8.88565    10.48689     9.00794     0.46170    -0.64495    -0.17583
  E(xc)      -6.10674    -5.94390    -6.09430     0.04795    -0.06698    -0.01826
  Local     -16.97703   -27.11250   -17.75111    -2.95671     4.13021     1.12594
  n-local    -5.74423    -6.60006    -5.80963    -0.25208     0.35212     0.09596
  augment     0.29546     0.22133     0.28986    -0.02186     0.03053     0.00832
  Kinetic    21.17030    15.90014    20.76780    -1.55187     2.16781     0.59093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05787     1.13199     0.13986     0.31623    -0.44174    -0.12048
  in kB       0.09272     1.81364     0.22408     0.50665    -0.70774    -0.19304
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.093       1.822       0.298       0.509      -0.682      -0.186

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.531E+01 0.195E+02 -.742E+01   -.724E+01 -.266E+02 0.101E+02   0.143E+01 0.526E+01 -.200E+01   0.804E-06 0.334E-05 -.596E-06
   -.531E+01 -.195E+02 0.742E+01   0.724E+01 0.266E+02 -.101E+02   -.143E+01 -.526E+01 0.200E+01   -.115E-05 -.482E-05 0.103E-05
 -----------------------------------------------------------------------------------------------
   0.611E-06 0.236E-05 -.726E-06   0.000E+00 0.000E+00 0.000E+00   0.617E-07 0.268E-06 -.667E-07   -.346E-06 -.147E-05 0.434E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91360      4.68304      5.12070        -0.502126     -1.842314      0.701564
      5.08640      5.31696      4.87930         0.502126      1.842315     -0.701565
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444161 eV

  energy  without entropy=       -6.72444161  energy(sigma->0) =       -6.72444161
 d Force = 0.7144256E-06[ 0.366E-03,-0.364E-03]  d Energy = 0.8510201E-06-0.137E-06
 d Force = 0.5071787E-05[ 0.527E-02,-0.526E-02]  d Ewald  = 0.5073339E-05-0.155E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.025944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.07 K)
  nose potential ES     =        -0.001717
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700163 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0736: real time      0.0737
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.5199: real time      2.5220


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4303

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1419562E-05  (-0.5419635E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448708 magnetization 

 Broyden mixing:
  rms(total) = 0.27713E-04    rms(broyden)= 0.27576E-04
  rms(prec ) = 0.39349E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462533
  -Hartree energ DENC   =       -28.38073579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684687
  PAW double counting   =        26.93292180      -26.99248705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444009 eV

  energy without entropy =       -6.72444009  energy(sigma->0) =       -6.72444009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    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      0.1629: real time      0.1630

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4135514E-06  (-0.1081252E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462533
  -Hartree energ DENC   =       -28.38054669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681864
  PAW double counting   =        26.93249107      -26.99205504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946025
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444050 eV

  energy without entropy =       -6.72444050  energy(sigma->0) =       -6.72444050


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3683     alpha+bet : -0.0552

 val. band max:      -10.5547301242   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1624117052   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3923184190
 Fermi energy:       -10.4752231094

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1624      0.00000
      3       0.5300      0.00000
      4       0.9745      0.00000
      5       0.9837      0.00000
      6       1.3569      0.00000
      7       1.3670      0.00000
      8       1.4019      0.00000
      9       1.9734      0.00000
     10       2.2780      0.00000
     11       2.2912      0.00000
     12       2.7262      0.00000
     13       2.7328      0.00000
     14       2.7649      0.00000
     15       2.8569      0.00000
     16       2.8831      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.004  -0.003
 -4.041  -6.881  -0.020   0.008  -0.005
 -0.010  -0.020  -0.316  -0.008   0.005
  0.004   0.008  -0.008  -0.333  -0.002
 -0.003  -0.005   0.005  -0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.387  -0.158   0.105
 -0.393   0.052  -0.051   0.021  -0.014
  0.387  -0.051   0.050  -0.021   0.014
 -0.158   0.021  -0.021   0.008  -0.006
  0.105  -0.014   0.014  -0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1310: real time      0.1310
    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      0.1117
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1178: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49692    13.88312     0.02842     4.51058    -6.74438    -1.83836
  Hartree     8.88343    10.45748     9.03954     0.45380    -0.67854    -0.18496
  E(xc)      -6.10697    -5.94690    -6.09110     0.04713    -0.07047    -0.01921
  Local     -16.96301   -26.92641   -17.95120    -2.90612     4.34534     1.18445
  n-local    -5.74304    -6.58434    -5.82653    -0.24776     0.37046     0.10095
  augment     0.29556     0.22271     0.28839    -0.02148     0.03212     0.00876
  Kinetic    21.17756    15.99688    20.66371    -1.52530     2.28071     0.62164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05635     1.11229     0.16100     0.31084    -0.46477    -0.12673
  in kB       0.09028     1.78208     0.25794     0.49802    -0.74464    -0.20305
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.091       1.792       0.330       0.501      -0.718      -0.196

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.526E+01 0.193E+02 -.787E+01   -.718E+01 -.263E+02 0.107E+02   0.142E+01 0.521E+01 -.212E+01   0.574E-05 0.201E-04 -.261E-05
   -.526E+01 -.193E+02 0.787E+01   0.718E+01 0.263E+02 -.107E+02   -.142E+01 -.521E+01 0.212E+01   -.562E-05 -.208E-04 0.343E-05
 -----------------------------------------------------------------------------------------------
   0.319E-07 0.114E-05 -.101E-05   0.000E+00 0.000E+00 0.000E+00   -.829E-07 0.929E-07 -.268E-06   0.116E-06 -.675E-06 0.823E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91434      4.68574      5.12808        -0.497781     -1.826659      0.744464
      5.08566      5.31426      4.87192         0.497781      1.826660     -0.744464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444050 eV

  energy  without entropy=       -6.72444050  energy(sigma->0) =       -6.72444050
 d Force = 0.2541383E-06[ 0.362E-03,-0.362E-03]  d Energy =-0.1106020E-05 0.136E-05
 d Force = 0.5107896E-05[ 0.523E-02,-0.522E-02]  d Ewald  = 0.5109457E-05-0.156E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1525


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.025736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.66 K)
  nose potential ES     =        -0.001508
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3221: real time      1.3238


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1076
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4246: real time      0.4248

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1758215E-05  (-0.4232782E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.16608E-04    rms(broyden)= 0.16306E-04
  rms(prec ) = 0.33960E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462023
  -Hartree energ DENC   =       -28.38049285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681187
  PAW double counting   =        26.93013662      -26.98970002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950060
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443833 eV

  energy without entropy =       -6.72443833  energy(sigma->0) =       -6.72443833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6647136E-06  (-0.5867555E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462023
  -Hartree energ DENC   =       -28.38043001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680226
  PAW double counting   =        26.93003039      -26.98959342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955486
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443899 eV

  energy without entropy =       -6.72443899  energy(sigma->0) =       -6.72443899


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3705     alpha+bet : -0.0552

 val. band max:      -10.5547774305   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1642893050   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3904881254
 Fermi energy:       -10.4752716625

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1643      0.00000
      3       0.5305      0.00000
      4       0.9728      0.00000
      5       0.9838      0.00000
      6       1.3514      0.00000
      7       1.3637      0.00000
      8       1.4035      0.00000
      9       1.9698      0.00000
     10       2.2729      0.00000
     11       2.2895      0.00000
     12       2.7240      0.00000
     13       2.7310      0.00000
     14       2.7661      0.00000
     15       2.8528      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
 -2.344  -4.041  -0.010   0.004  -0.003
 -4.041  -6.881  -0.020   0.009  -0.005
 -0.010  -0.020  -0.317  -0.008   0.005
  0.004   0.009  -0.008  -0.332  -0.002
 -0.003  -0.005   0.005  -0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.383  -0.167   0.104
 -0.393   0.052  -0.051   0.022  -0.014
  0.383  -0.051   0.049  -0.022   0.013
 -0.167   0.022  -0.022   0.009  -0.006
  0.104  -0.014   0.013  -0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1278: real time      0.1278
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1194: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51953    13.58283     0.35131     4.42852    -7.06331    -1.92506
  Hartree     8.88113    10.42677     9.07261     0.44555    -0.71063    -0.19369
  E(xc)      -6.10719    -5.95001    -6.08772     0.04627    -0.07380    -0.02011
  Local     -16.94837   -26.73190   -18.16038    -2.85326     4.55083     1.24031
  n-local    -5.74181    -6.56792    -5.84421    -0.24326     0.38797     0.10572
  augment     0.29567     0.22415     0.28684    -0.02109     0.03363     0.00917
  Kinetic    21.18522    16.09807    20.55499    -1.49756     2.38857     0.65096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05487     1.09174     0.18318     0.30518    -0.48674    -0.13270
  in kB       0.08791     1.74915     0.29349     0.48896    -0.77985    -0.21260
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.089       1.760       0.364       0.492      -0.752      -0.205

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 -.832E+01   -.712E+01 -.261E+02 0.113E+02   0.141E+01 0.517E+01 -.225E+01   -.177E-05 -.719E-05 0.123E-04
   -.521E+01 -.191E+02 0.832E+01   0.712E+01 0.261E+02 -.113E+02   -.141E+01 -.517E+01 0.225E+01   0.110E-05 0.335E-05 -.107E-04
 -----------------------------------------------------------------------------------------------
   0.119E-05 0.515E-05 -.286E-05   0.000E+00 0.000E+00 0.000E+00   0.866E-07 0.597E-06 -.514E-06   -.668E-06 -.385E-05 0.162E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91513      4.68859      5.13536        -0.493189     -1.810079      0.786783
      5.08487      5.31141      4.86464         0.493189      1.810080     -0.786785
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443899 eV

  energy  without entropy=       -6.72443899  energy(sigma->0) =       -6.72443899
 d Force =-0.8904556E-07[ 0.359E-03,-0.359E-03]  d Energy =-0.1507052E-05 0.142E-05
 d Force = 0.5098913E-05[ 0.519E-02,-0.518E-02]  d Ewald  = 0.5100475E-05-0.156E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1526


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.025532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.28 K)
  nose potential ES     =        -0.001302
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0006: real time      0.0013
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0735: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3130: real time      1.3151


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1124
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4280

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4192887E-07  (-0.4352727E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.15854E-04    rms(broyden)= 0.15605E-04
  rms(prec ) = 0.30756E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461518
  -Hartree energ DENC   =       -28.38033389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678826
  PAW double counting   =        26.92766567      -26.98722816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443837 eV

  energy without entropy =       -6.72443837  energy(sigma->0) =       -6.72443837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0548
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1774: real time      0.1775

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4648976E-06  (-0.1239346E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461518
  -Hartree energ DENC   =       -28.38041716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680039
  PAW double counting   =        26.92785181      -26.98741485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956063
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443883 eV

  energy without entropy =       -6.72443883  energy(sigma->0) =       -6.72443883


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3672     alpha+bet : -0.0552

 val. band max:      -10.5547803169   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1616891073   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3930912095
 Fermi energy:       -10.4752957516

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1617      0.00000
      3       0.5302      0.00000
      4       0.9746      0.00000
      5       0.9843      0.00000
      6       1.3625      0.00000
      7       1.3685      0.00000
      8       1.4001      0.00000
      9       1.9714      0.00000
     10       2.2765      0.00000
     11       2.2974      0.00000
     12       2.7256      0.00000
     13       2.7337      0.00000
     14       2.7650      0.00000
     15       2.8702      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
 -2.344  -4.041  -0.010   0.004  -0.003
 -4.041  -6.881  -0.020   0.009  -0.005
 -0.010  -0.020  -0.317  -0.009   0.005
  0.004   0.009  -0.009  -0.332  -0.002
 -0.003  -0.005   0.005  -0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.380  -0.175   0.103
 -0.392   0.052  -0.050   0.023  -0.014
  0.380  -0.050   0.049  -0.022   0.013
 -0.175   0.023  -0.022   0.010  -0.006
  0.103  -0.014   0.013  -0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1273: real time      0.1273
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1182: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.54305    13.27025     0.68741     4.34312    -7.36682    -2.00752
  Hartree     8.87872    10.39478     9.10701     0.43696    -0.74117    -0.20198
  E(xc)      -6.10743    -5.95326    -6.08422     0.04538    -0.07697    -0.02098
  Local     -16.93313   -26.52941   -18.37812    -2.79824     4.74637     1.29344
  n-local    -5.74052    -6.55082    -5.86260    -0.23856     0.40464     0.11025
  augment     0.29579     0.22564     0.28522    -0.02068     0.03508     0.00956
  Kinetic    21.19316    16.20337    20.44179    -1.46868     2.49121     0.67885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05329     1.07029     0.20625     0.29930    -0.50766    -0.13838
  in kB       0.08537     1.71480     0.33044     0.47952    -0.81336    -0.22171
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.086       1.727       0.399       0.483      -0.785      -0.214

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.516E+01 0.189E+02 -.876E+01   -.705E+01 -.259E+02 0.120E+02   0.139E+01 0.512E+01 -.236E+01   -.276E-05 -.882E-05 0.125E-04
   -.516E+01 -.189E+02 0.876E+01   0.705E+01 0.259E+02 -.120E+02   -.139E+01 -.512E+01 0.236E+01   0.275E-05 0.886E-05 -.131E-04
 -----------------------------------------------------------------------------------------------
   0.613E-08 -.562E-07 0.476E-06   0.000E+00 0.000E+00 0.000E+00   0.140E-07 0.350E-07 0.172E-06   -.724E-08 0.350E-07 -.526E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91596      4.69159      5.14255        -0.488358     -1.792687      0.828549
      5.08404      5.30841      4.85745         0.488358      1.792687     -0.828549
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443883 eV

  energy  without entropy=       -6.72443883  energy(sigma->0) =       -6.72443883
 d Force =-0.4906094E-06[ 0.356E-03,-0.357E-03]  d Energy =-0.1578871E-06-0.333E-06
 d Force = 0.5045999E-05[ 0.515E-02,-0.514E-02]  d Ewald  = 0.5047544E-05-0.154E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.025333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.98 K)
  nose potential ES     =        -0.001100
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3286: real time      1.3304


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4186

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3113299E-06  (-0.3363348E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.16857E-04    rms(broyden)= 0.16614E-04
  rms(prec ) = 0.23640E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461023
  -Hartree energ DENC   =       -28.38061260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683025
  PAW double counting   =        26.92632996      -26.98589460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443868 eV

  energy without entropy =       -6.72443868  energy(sigma->0) =       -6.72443868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1634: real time      0.1635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2801863E-06  (-0.2827036E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461023
  -Hartree energ DENC   =       -28.38050529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681418
  PAW double counting   =        26.92610742      -26.98567122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443896 eV

  energy without entropy =       -6.72443896  energy(sigma->0) =       -6.72443896


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3715     alpha+bet : -0.0552

 val. band max:      -10.5547403562   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658853436   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3888550126
 Fermi energy:       -10.4752332544

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1659      0.00000
      3       0.5267      0.00000
      4       0.9745      0.00000
      5       0.9837      0.00000
      6       1.3337      0.00000
      7       1.3793      0.00000
      8       1.4034      0.00000
      9       1.9672      0.00000
     10       2.2864      0.00000
     11       2.2960      0.00000
     12       2.7165      0.00000
     13       2.7388      0.00000
     14       2.7641      0.00000
     15       2.8302      0.00000
     16       2.8831      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.005  -0.003
 -4.041  -6.881  -0.019   0.009  -0.005
 -0.010  -0.019  -0.317  -0.009   0.005
  0.005   0.009  -0.009  -0.332  -0.003
 -0.003  -0.005   0.005  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.376  -0.184   0.102
 -0.393   0.052  -0.050   0.024  -0.014
  0.376  -0.050   0.048  -0.023   0.013
 -0.184   0.024  -0.023   0.011  -0.006
  0.102  -0.014   0.013  -0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1214: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56743    12.94610     1.03594     4.25457    -7.65449    -2.08564
  Hartree     8.87621    10.36159     9.14265     0.42805    -0.77011    -0.20984
  E(xc)      -6.10770    -5.95665    -6.08061     0.04446    -0.07998    -0.02179
  Local     -16.91733   -26.31940   -18.60388    -2.74119     4.93171     1.34377
  n-local    -5.73917    -6.53307    -5.88165    -0.23370     0.42043     0.11454
  augment     0.29591     0.22719     0.28355    -0.02027     0.03645     0.00993
  Kinetic    21.20131    16.31249    20.32436    -1.43874     2.58848     0.70526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05155     1.04799     0.23012     0.29319    -0.52751    -0.14377
  in kB       0.08259     1.67907     0.36869     0.46974    -0.84516    -0.23034
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.084       1.692       0.435       0.473      -0.816      -0.222

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.188E+02 -.919E+01   -.697E+01 -.256E+02 0.125E+02   0.138E+01 0.506E+01 -.248E+01   0.203E-05 0.111E-04 -.702E-05
   -.511E+01 -.188E+02 0.919E+01   0.697E+01 0.256E+02 -.125E+02   -.138E+01 -.506E+01 0.248E+01   -.197E-05 -.929E-05 0.656E-05
 -----------------------------------------------------------------------------------------------
   -.215E-06 -.234E-05 0.981E-06   0.000E+00 0.000E+00 0.000E+00   0.822E-07 -.323E-06 0.129E-06   0.640E-07 0.180E-05 -.453E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91682      4.69473      5.14964        -0.483314     -1.774560      0.869796
      5.08318      5.30527      4.85036         0.483314      1.774559     -0.869796
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443896 eV

  energy  without entropy=       -6.72443896  energy(sigma->0) =       -6.72443896
 d Force =-0.8361849E-06[ 0.353E-03,-0.355E-03]  d Energy = 0.1266186E-06-0.963E-06
 d Force = 0.4950605E-05[ 0.511E-02,-0.510E-02]  d Ewald  = 0.4952130E-05-0.153E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.025144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.78 K)
  nose potential ES     =        -0.000908
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 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=-0.989
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3157: real time      1.3180


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1163
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4280: real time      0.4281

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3945292E-05  (-0.4445223E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448722 magnetization 

 Broyden mixing:
  rms(total) = 0.22927E-04    rms(broyden)= 0.22756E-04
  rms(prec ) = 0.44058E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460541
  -Hartree energ DENC   =       -28.38040738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680427
  PAW double counting   =        26.92459225      -26.98415513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956058
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443474 eV

  energy without entropy =       -6.72443474  energy(sigma->0) =       -6.72443474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.3899: real time      0.3900

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1002316E-05  (-0.2497215E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.10983E-04    rms(broyden)= 0.10960E-04
  rms(prec ) = 0.30980E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  0.7912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460541
  -Hartree energ DENC   =       -28.38056758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682659
  PAW double counting   =        26.92490338      -26.98446726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942270
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443574 eV

  energy without entropy =       -6.72443574  energy(sigma->0) =       -6.72443574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1789

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7002745E-06  (-0.1911893E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460541
  -Hartree energ DENC   =       -28.38052890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681999
  PAW double counting   =        26.92481323      -26.98437687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945573
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443644 eV

  energy without entropy =       -6.72443644  energy(sigma->0) =       -6.72443644


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3751     alpha+bet : -0.0552

 val. band max:      -10.5547278655   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1695869826   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3851408829
 Fermi energy:       -10.4752358613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1696      0.00000
      3       0.5251      0.00000
      4       0.9725      0.00000
      5       0.9845      0.00000
      6       1.3246      0.00000
      7       1.3749      0.00000
      8       1.4050      0.00000
      9       1.9677      0.00000
     10       2.2756      0.00000
     11       2.2928      0.00000
     12       2.7098      0.00000
     13       2.7361      0.00000
     14       2.7674      0.00000
     15       2.8252      0.00000
     16       2.8805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.010   0.005  -0.003
 -4.041  -6.881  -0.019   0.010  -0.005
 -0.010  -0.019  -0.318  -0.010   0.005
  0.005   0.010  -0.010  -0.331  -0.003
 -0.003  -0.005   0.005  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.372  -0.193   0.101
 -0.392   0.052  -0.049   0.025  -0.013
  0.372  -0.049   0.047  -0.024   0.013
 -0.193   0.025  -0.024   0.013  -0.007
  0.101  -0.013   0.013  -0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1308: real time      0.1308
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59262    12.61110     1.39612     4.16307    -7.92600    -2.15931
  Hartree     8.87363    10.32731     9.17951     0.41885    -0.79742    -0.21725
  E(xc)      -6.10797    -5.96014    -6.07686     0.04350    -0.08282    -0.02256
  Local     -16.90101   -26.10239   -18.83720    -2.68224     5.10663     1.39124
  n-local    -5.73779    -6.51475    -5.90135    -0.22867     0.43534     0.11859
  augment     0.29603     0.22877     0.28184    -0.01983     0.03773     0.01028
  Kinetic    21.20980    16.42532    20.20306    -1.40781     2.68029     0.73018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04982     1.02497     0.25486     0.28687    -0.54624    -0.14884
  in kB       0.07983     1.64218     0.40833     0.45962    -0.87517    -0.23847
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.081       1.656       0.473       0.464      -0.845      -0.230

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.506E+01 0.186E+02 -.962E+01   -.690E+01 -.253E+02 0.131E+02   0.136E+01 0.501E+01 -.260E+01   0.148E-05 0.643E-05 -.118E-04
   -.506E+01 -.186E+02 0.962E+01   0.690E+01 0.253E+02 -.131E+02   -.136E+01 -.501E+01 0.260E+01   -.134E-05 -.631E-05 0.120E-04
 -----------------------------------------------------------------------------------------------
   -.857E-07 -.160E-06 -.118E-06   0.000E+00 0.000E+00 0.000E+00   -.288E-07 -.390E-07 -.427E-07   0.146E-06 0.124E-06 0.201E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91773      4.69801      5.15663        -0.478032     -1.755543      0.910493
      5.08227      5.30199      4.84337         0.478032      1.755542     -0.910493
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443644 eV

  energy  without entropy=       -6.72443644  energy(sigma->0) =       -6.72443644
 d Force =-0.6718420E-06[ 0.351E-03,-0.352E-03]  d Energy =-0.2522889E-05 0.185E-05
 d Force = 0.4814344E-05[ 0.507E-02,-0.506E-02]  d Ewald  = 0.4825622E-05-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724436  see above
  kinetic energy EKIN   =         0.024968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.74 K)
  nose potential ES     =        -0.000726
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.7285: real time      1.7305


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1078
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4176: real time      0.4177

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5034046E-06  (-0.7999206E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448722 magnetization 

 Broyden mixing:
  rms(total) = 0.37011E-04    rms(broyden)= 0.36924E-04
  rms(prec ) = 0.55244E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460076
  -Hartree energ DENC   =       -28.38016774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676460
  PAW double counting   =        26.92340846      -26.98296946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10975829
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443524 eV

  energy without entropy =       -6.72443524  energy(sigma->0) =       -6.72443524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9418598E-06  (-0.1372308E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460076
  -Hartree energ DENC   =       -28.38041533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680064
  PAW double counting   =        26.92390901      -26.98347177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443618 eV

  energy without entropy =       -6.72443618  energy(sigma->0) =       -6.72443618


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3771     alpha+bet : -0.0552

 val. band max:      -10.5547729546   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699929150   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3847800396
 Fermi energy:       -10.4752389994

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1700      0.00000
      3       0.5272      0.00000
      4       0.9696      0.00000
      5       0.9862      0.00000
      6       1.3259      0.00000
      7       1.3659      0.00000
      8       1.4041      0.00000
      9       1.9647      0.00000
     10       2.2638      0.00000
     11       2.2780      0.00000
     12       2.7173      0.00000
     13       2.7257      0.00000
     14       2.7674      0.00000
     15       2.8243      0.00000
     16       2.8876      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009   0.005  -0.003
 -4.041  -6.881  -0.019   0.010  -0.005
 -0.009  -0.019  -0.318  -0.010   0.005
  0.005   0.010  -0.010  -0.331  -0.003
 -0.003  -0.005   0.005  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.367  -0.201   0.100
 -0.392   0.052  -0.049   0.027  -0.013
  0.367  -0.049   0.045  -0.025   0.012
 -0.201   0.027  -0.025   0.014  -0.007
  0.100  -0.013   0.012  -0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1240: real time      0.1241
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1184: real time      0.1184
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61858    12.26596     1.76721     4.06881    -8.18104    -2.22846
  Hartree     8.87099    10.29199     9.21751     0.40936    -0.82309    -0.22421
  E(xc)      -6.10821    -5.96371    -6.07298     0.04251    -0.08548    -0.02328
  Local     -16.88420   -25.87881   -19.07763    -2.62150     5.27097     1.43579
  n-local    -5.73638    -6.49588    -5.92166    -0.22349     0.44935     0.12239
  augment     0.29616     0.23038     0.28010    -0.01939     0.03894     0.01062
  Kinetic    21.21860    16.54166    20.07806    -1.37590     2.76656     0.75356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04813     1.00134     0.28036     0.28040    -0.56379    -0.15359
  in kB       0.07711     1.60432     0.44918     0.44925    -0.90330    -0.24608
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.078       1.620       0.512       0.454      -0.872      -0.237

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.500E+01 0.183E+02 -.100E+02   -.682E+01 -.250E+02 0.137E+02   0.135E+01 0.495E+01 -.271E+01   -.216E-05 -.155E-04 0.133E-04
   -.500E+01 -.183E+02 0.100E+02   0.682E+01 0.250E+02 -.137E+02   -.135E+01 -.495E+01 0.271E+01   0.182E-05 0.145E-04 -.134E-04
 -----------------------------------------------------------------------------------------------
   -.402E-08 0.135E-05 -.873E-06   0.000E+00 0.000E+00 0.000E+00   -.707E-07 0.173E-06 -.181E-06   -.341E-06 -.105E-05 -.845E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91867      4.70143      5.16352        -0.472521     -1.735645      0.950600
      5.08133      5.29857      4.83648         0.472520      1.735645     -0.950602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443618 eV

  energy  without entropy=       -6.72443618  energy(sigma->0) =       -6.72443618
 d Force = 0.1892622E-06[ 0.350E-03,-0.349E-03]  d Energy =-0.2618193E-06 0.451E-06
 d Force = 0.4639278E-05[ 0.504E-02,-0.503E-02]  d Ewald  = 0.4640722E-05-0.144E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: 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  =        -6.724436  see above
  kinetic energy EKIN   =         0.024807
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.88 K)
  nose potential ES     =        -0.000560
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3021: real time      1.3042


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      0.4260: real time      0.4261

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2790445E-05  (-0.9765432E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448699 magnetization 

 Broyden mixing:
  rms(total) = 0.48571E-04    rms(broyden)= 0.48477E-04
  rms(prec ) = 0.77273E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459634
  -Hartree energ DENC   =       -28.38074685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685167
  PAW double counting   =        26.92459124      -26.98415625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10925502
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443244 eV

  energy without entropy =       -6.72443244  energy(sigma->0) =       -6.72443244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1061
    MIXING:  cpu time      0.1194: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4047: real time      0.4049

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1949863E-05  (-0.1832427E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.15700E-04    rms(broyden)= 0.15683E-04
  rms(prec ) = 0.41873E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9295
  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459634
  -Hartree energ DENC   =       -28.38039459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679901
  PAW double counting   =        26.92386825      -26.98343103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443439 eV

  energy without entropy =       -6.72443439  energy(sigma->0) =       -6.72443439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.3894: real time      0.3895

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1343209E-05  (-0.3954952E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.11895E-04    rms(broyden)= 0.11894E-04
  rms(prec ) = 0.34058E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9696
  1.0013  2.9379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459634
  -Hartree energ DENC   =       -28.38043321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680417
  PAW double counting   =        26.92399509      -26.98355804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952651
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443574 eV

  energy without entropy =       -6.72443574  energy(sigma->0) =       -6.72443574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.3984: real time      0.3985

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4300318E-05  (-0.7798899E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.61442E-05    rms(broyden)= 0.61439E-05
  rms(prec ) = 0.82000E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9275
  3.6011  1.0907  1.0907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459634
  -Hartree energ DENC   =       -28.38055031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682011
  PAW double counting   =        26.92430889      -26.98387246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444004 eV

  energy without entropy =       -6.72444004  energy(sigma->0) =       -6.72444004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1775: real time      0.1776

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2125500E-06  (-0.1947171E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459634
  -Hartree energ DENC   =       -28.38051198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681444
  PAW double counting   =        26.92421955      -26.98378287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946217
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444025 eV

  energy without entropy =       -6.72444025  energy(sigma->0) =       -6.72444025


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3633     alpha+bet : -0.0552

 val. band max:      -10.5547310828   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1588951004   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3958359824
 Fermi energy:       -10.4752380949

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1589      0.00000
      3       0.5272      0.00000
      4       0.9786      0.00000
      5       0.9848      0.00000
      6       1.3746      0.00000
      7       1.3769      0.00000
      8       1.3926      0.00000
      9       1.9824      0.00000
     10       2.2921      0.00000
     11       2.2987      0.00000
     12       2.7252      0.00000
     13       2.7382      0.00000
     14       2.7645      0.00000
     15       2.8671      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
 -2.344  -4.041  -0.009   0.005  -0.003
 -4.041  -6.881  -0.019   0.011  -0.005
 -0.009  -0.019  -0.319  -0.010   0.005
  0.005   0.011  -0.010  -0.330  -0.003
 -0.003  -0.005   0.005  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.363  -0.210   0.099
 -0.392   0.052  -0.048   0.028  -0.013
  0.363  -0.048   0.044  -0.026   0.012
 -0.210   0.028  -0.026   0.015  -0.007
  0.099  -0.013   0.012  -0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1269: real time      0.1270
    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      0.1197: 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      -1.64524    11.91133     2.14850     3.97196    -8.41935    -2.29300
  Hartree     8.86825    10.25568     9.25652     0.39962    -0.84706    -0.23070
  E(xc)      -6.10851    -5.96742    -6.06903     0.04150    -0.08797    -0.02396
  Local     -16.86692   -25.64905   -19.32461    -2.55910     5.42449     1.47737
  n-local    -5.73491    -6.47646    -5.94251    -0.21817     0.46243     0.12594
  augment     0.29629     0.23204     0.27832    -0.01892     0.04007     0.01093
  Kinetic    21.22752    16.66106    19.94959    -1.34316     2.84713     0.77539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04624     0.97692     0.30652     0.27372    -0.58025    -0.15804
  in kB       0.07408     1.56520     0.49110     0.43855    -0.92967    -0.25321
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.075       1.582       0.552       0.443      -0.898      -0.244

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.494E+01 0.181E+02 -.105E+02   -.674E+01 -.247E+02 0.143E+02   0.133E+01 0.489E+01 -.283E+01   0.258E-05 0.891E-05 -.536E-05
   -.494E+01 -.181E+02 0.105E+02   0.674E+01 0.247E+02 -.143E+02   -.133E+01 -.489E+01 0.283E+01   -.261E-05 -.898E-05 0.546E-05
 -----------------------------------------------------------------------------------------------
   0.395E-07 0.699E-07 -.855E-07   0.000E+00 0.000E+00 0.000E+00   0.235E-08 0.277E-07 -.166E-07   -.303E-07 -.658E-07 0.102E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91965      4.70498      5.17031        -0.466841     -1.715030      0.990127
      5.08035      5.29502      4.82969         0.466841      1.715030     -0.990127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444025 eV

  energy  without entropy=       -6.72444025  energy(sigma->0) =       -6.72444025
 d Force = 0.1045584E-05[ 0.348E-03,-0.346E-03]  d Energy = 0.4073634E-05-0.303E-05
 d Force = 0.4427567E-05[ 0.501E-02,-0.500E-02]  d Ewald  = 0.4428957E-05-0.139E-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  =        -6.724440  see above
  kinetic energy EKIN   =         0.024665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.23 K)
  nose potential ES     =        -0.000410
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.5210: real time      2.5232


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0651: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1070
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4148: real time      0.4150

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8820315E-05  (-0.9848356E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.22209E-04    rms(broyden)= 0.22087E-04
  rms(prec ) = 0.60984E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459215
  -Hartree energ DENC   =       -28.38038180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680925
  PAW double counting   =        26.92488823      -26.98445061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957487
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443122 eV

  energy without entropy =       -6.72443122  energy(sigma->0) =       -6.72443122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1156
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.3972: real time      0.3973

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2500747E-05  (-0.1331391E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.15397E-04    rms(broyden)= 0.15388E-04
  rms(prec ) = 0.48859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1182
  1.1182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459215
  -Hartree energ DENC   =       -28.38048314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682119
  PAW double counting   =        26.92512811      -26.98469116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948730
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443372 eV

  energy without entropy =       -6.72443372  energy(sigma->0) =       -6.72443372


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1103
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.3982: real time      0.3983

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3977366E-05  (-0.1798789E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.92497E-05    rms(broyden)= 0.92488E-05
  rms(prec ) = 0.30255E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7064
  1.0159  4.3970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459215
  -Hartree energ DENC   =       -28.38046698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681367
  PAW double counting   =        26.92504234      -26.98460553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443770 eV

  energy without entropy =       -6.72443770  energy(sigma->0) =       -6.72443770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1044: real time      0.1045
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.3955: real time      0.3957

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4047254E-05  (-0.6339089E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.28048E-05    rms(broyden)= 0.28045E-05
  rms(prec ) = 0.45347E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7664
  5.4245  1.0538  1.8208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459215
  -Hartree energ DENC   =       -28.38044670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680480
  PAW double counting   =        26.92494035      -26.98450360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444174 eV

  energy without entropy =       -6.72444174  energy(sigma->0) =       -6.72444174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1632: real time      0.1633

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4394555E-07  (-0.8957457E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459215
  -Hartree energ DENC   =       -28.38047559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680923
  PAW double counting   =        26.92500405      -26.98456729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949078
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444179 eV

  energy without entropy =       -6.72444179  energy(sigma->0) =       -6.72444179


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3639     alpha+bet : -0.0552

 val. band max:      -10.5547453890   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1591344202   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3956109687
 Fermi energy:       -10.4752194827

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1591      0.00000
      3       0.5272      0.00000
      4       0.9795      0.00000
      5       0.9843      0.00000
      6       1.3631      0.00000
      7       1.3879      0.00000
      8       1.3909      0.00000
      9       1.9783      0.00000
     10       2.2930      0.00000
     11       2.2976      0.00000
     12       2.7235      0.00000
     13       2.7398      0.00000
     14       2.7637      0.00000
     15       2.8630      0.00000
     16       2.8863      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009   0.006  -0.003
 -4.041  -6.881  -0.018   0.011  -0.005
 -0.009  -0.018  -0.319  -0.010   0.005
  0.006   0.011  -0.010  -0.330  -0.003
 -0.003  -0.005   0.005  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.359  -0.218   0.098
 -0.392   0.052  -0.047   0.029  -0.013
  0.359  -0.047   0.043  -0.026   0.012
 -0.218   0.029  -0.026   0.016  -0.007
  0.098  -0.013   0.012  -0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1197: real time      0.1197
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1100: real time      0.1101
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.67256    11.54786     2.53929     3.87270    -8.64070    -2.35288
  Hartree     8.86545    10.21849     9.29652     0.38963    -0.86933    -0.23673
  E(xc)      -6.10879    -5.97120    -6.06495     0.04047    -0.09029    -0.02458
  Local     -16.84922   -25.41360   -19.57777    -2.49515     5.56711     1.51595
  n-local    -5.73342    -6.45658    -5.96389    -0.21272     0.47459     0.12923
  augment     0.29642     0.23373     0.27649    -0.01845     0.04113     0.01121
  Kinetic    21.23674    16.78350    19.81796    -1.30960     2.92199     0.79563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04438     0.95195     0.33339     0.26688    -0.59551    -0.16217
  in kB       0.07111     1.52519     0.53415     0.42760    -0.95411    -0.25982
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.072       1.543       0.594       0.433      -0.921      -0.251

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.179E+02 -.109E+02   -.665E+01 -.244E+02 0.148E+02   0.132E+01 0.483E+01 -.294E+01   0.762E-06 0.322E-05 -.796E-06
   -.487E+01 -.179E+02 0.109E+02   0.665E+01 0.244E+02 -.148E+02   -.132E+01 -.483E+01 0.294E+01   -.774E-06 -.323E-05 0.729E-06
 -----------------------------------------------------------------------------------------------
   0.106E-07 0.436E-07 -.179E-08   0.000E+00 0.000E+00 0.000E+00   0.350E-07 0.101E-07 -.896E-08   -.122E-07 -.578E-08 -.675E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92067      4.70866      5.17700        -0.460940     -1.693567      1.029007
      5.07933      5.29134      4.82300         0.460940      1.693567     -1.029007
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444179 eV

  energy  without entropy=       -6.72444179  energy(sigma->0) =       -6.72444179
 d Force = 0.1480749E-05[ 0.347E-03,-0.344E-03]  d Energy = 0.1536449E-05-0.557E-07
 d Force = 0.4181171E-05[ 0.498E-02,-0.497E-02]  d Ewald  = 0.4182502E-05-0.133E-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  =        -6.724442  see above
  kinetic energy EKIN   =         0.024543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.81 K)
  nose potential ES     =        -0.000280
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700162 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0085
     LOOP+:  cpu time      2.4896: real time      2.4922


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1139
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4186: real time      0.4189

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6941516E-06  (-0.6364718E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.86816E-05    rms(broyden)= 0.82621E-05
  rms(prec ) = 0.20936E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458825
  -Hartree energ DENC   =       -28.38050803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681481
  PAW double counting   =        26.92657743      -26.98614082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945912
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444105 eV

  energy without entropy =       -6.72444105  energy(sigma->0) =       -6.72444105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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
    --------------------------------------------
      LOOP:  cpu time      0.1781: real time      0.1782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5397243E-06  (-0.5818379E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458825
  -Hartree energ DENC   =       -28.38051133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681494
  PAW double counting   =        26.92655763      -26.98612096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945656
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444159 eV

  energy without entropy =       -6.72444159  energy(sigma->0) =       -6.72444159


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3731     alpha+bet : -0.0552

 val. band max:      -10.5547282794   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664558070   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3882724724
 Fermi energy:       -10.4751887777

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1665      0.00000
      3       0.5268      0.00000
      4       0.9722      0.00000
      5       0.9876      0.00000
      6       1.3356      0.00000
      7       1.3694      0.00000
      8       1.4041      0.00000
      9       1.9682      0.00000
     10       2.2703      0.00000
     11       2.2840      0.00000
     12       2.7204      0.00000
     13       2.7285      0.00000
     14       2.7680      0.00000
     15       2.8354      0.00000
     16       2.8886      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009   0.006  -0.002
 -4.041  -6.881  -0.018   0.012  -0.005
 -0.009  -0.018  -0.319  -0.011   0.005
  0.006   0.012  -0.011  -0.329  -0.003
 -0.002  -0.005   0.005  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.354  -0.226   0.096
 -0.392   0.052  -0.047   0.030  -0.013
  0.354  -0.047   0.042  -0.027   0.011
 -0.226   0.030  -0.027   0.017  -0.007
  0.096  -0.013   0.011  -0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1235: real time      0.1235
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1102: real time      0.1102
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -1.70050    11.17618     2.93890     3.77121    -8.84488    -2.40803
  Hartree     8.86259    10.18044     9.33741     0.37942    -0.88987    -0.24228
  E(xc)      -6.10908    -5.97507    -6.06080     0.03941    -0.09242    -0.02516
  Local     -16.83112   -25.17281   -19.83665    -2.42976     5.69865     1.55149
  n-local    -5.73188    -6.43625    -5.98574    -0.20714     0.48580     0.13226
  augment     0.29656     0.23547     0.27460    -0.01796     0.04211     0.01147
  Kinetic    21.24614    16.90870    19.68334    -1.27527     2.99103     0.81429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04245     0.92641     0.36081     0.25991    -0.60958    -0.16597
  in kB       0.06802     1.48427     0.57808     0.41642    -0.97665    -0.26591
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.069       1.504       0.636       0.422      -0.943      -0.257

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.481E+01 0.177E+02 -.113E+02   -.656E+01 -.241E+02 0.154E+02   0.130E+01 0.477E+01 -.305E+01   0.382E-05 0.102E-04 -.192E-05
   -.481E+01 -.177E+02 0.113E+02   0.656E+01 0.241E+02 -.154E+02   -.130E+01 -.477E+01 0.305E+01   -.365E-05 -.965E-05 0.122E-05
 -----------------------------------------------------------------------------------------------
   -.279E-06 -.966E-06 0.288E-06   0.000E+00 0.000E+00 0.000E+00   -.227E-07 -.187E-06 -.298E-07   0.169E-06 0.540E-06 -.702E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92172      4.71248      5.18359        -0.454832     -1.671354      1.067267
      5.07828      5.28752      4.81641         0.454832      1.671353     -1.067267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444159 eV

  energy  without entropy=       -6.72444159  energy(sigma->0) =       -6.72444159
 d Force = 0.1495098E-05[ 0.345E-03,-0.342E-03]  d Energy =-0.1983729E-06 0.169E-05
 d Force = 0.3902165E-05[ 0.496E-02,-0.495E-02]  d Ewald  = 0.3903431E-05-0.127E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.024442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.63 K)
  nose potential ES     =        -0.000172
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0736: real time      0.0736
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3203: real time      1.3222


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0573: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1123
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4314: real time      0.4316

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8702472E-06  (-0.7206078E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448706 magnetization 

 Broyden mixing:
  rms(total) = 0.15122E-04    rms(broyden)= 0.14840E-04
  rms(prec ) = 0.27877E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458466
  -Hartree energ DENC   =       -28.38039957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679815
  PAW double counting   =        26.92821833      -26.98778053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954940
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444192 eV

  energy without entropy =       -6.72444192  energy(sigma->0) =       -6.72444192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1705: real time      0.1707

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5671730E-06  (-0.4849416E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448706 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458466
  -Hartree energ DENC   =       -28.38026920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677904
  PAW double counting   =        26.92803184      -26.98759345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966180
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444249 eV

  energy without entropy =       -6.72444249  energy(sigma->0) =       -6.72444249


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3737     alpha+bet : -0.0552

 val. band max:      -10.5548309013   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670505850   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3877803163
 Fermi energy:       -10.4752991911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1671      0.00000
      3       0.5265      0.00000
      4       0.9721      0.00000
      5       0.9876      0.00000
      6       1.3347      0.00000
      7       1.3707      0.00000
      8       1.4020      0.00000
      9       1.9678      0.00000
     10       2.2702      0.00000
     11       2.2837      0.00000
     12       2.7204      0.00000
     13       2.7286      0.00000
     14       2.7674      0.00000
     15       2.8330      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
 -2.344  -4.041  -0.009   0.006  -0.002
 -4.041  -6.881  -0.018   0.012  -0.005
 -0.009  -0.018  -0.320  -0.011   0.004
  0.006   0.012  -0.011  -0.329  -0.003
 -0.002  -0.005   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.349  -0.234   0.095
 -0.393   0.052  -0.046   0.031  -0.013
  0.349  -0.046   0.041  -0.027   0.011
 -0.234   0.031  -0.027   0.018  -0.007
  0.095  -0.013   0.011  -0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1224: real time      0.1224
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1175: real time      0.1175
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72900    10.79689     3.34669     3.66766    -9.03167    -2.45841
  Hartree     8.85970    10.14166     9.37918     0.36900    -0.90867    -0.24735
  E(xc)      -6.10934    -5.97898    -6.05652     0.03832    -0.09437    -0.02569
  Local     -16.81267   -24.92714   -20.10085    -2.36305     5.81901     1.58396
  n-local    -5.73034    -6.41553    -6.00806    -0.20146     0.49605     0.13503
  augment     0.29670     0.23726     0.27266    -0.01747     0.04301     0.01170
  Kinetic    21.25582    17.03653    19.54606    -1.24025     3.05421     0.83133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04062     0.90043     0.38890     0.25276    -0.62243    -0.16944
  in kB       0.06508     1.44265     0.62309     0.40497    -0.99724    -0.27147
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.067       1.463       0.679       0.411      -0.963      -0.262

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.474E+01 0.174E+02 -.117E+02   -.647E+01 -.238E+02 0.159E+02   0.128E+01 0.470E+01 -.315E+01   -.103E-04 -.427E-04 0.304E-04
   -.474E+01 -.174E+02 0.117E+02   0.647E+01 0.238E+02 -.159E+02   -.128E+01 -.470E+01 0.315E+01   0.100E-04 0.414E-04 -.298E-04
 -----------------------------------------------------------------------------------------------
   0.505E-07 0.198E-05 -.100E-05   0.000E+00 0.000E+00 0.000E+00   -.692E-07 0.278E-06 -.167E-06   -.308E-06 -.131E-05 0.566E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92281      4.71643      5.19008        -0.448487     -1.648338      1.104876
      5.07719      5.28357      4.80992         0.448487      1.648339     -1.104877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444249 eV

  energy  without entropy=       -6.72444249  energy(sigma->0) =       -6.72444249
 d Force = 0.9875804E-06[ 0.343E-03,-0.341E-03]  d Energy = 0.8976959E-06 0.899E-07
 d Force = 0.3592657E-05[ 0.494E-02,-0.493E-02]  d Ewald  = 0.3593850E-05-0.119E-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  =        -6.724442  see above
  kinetic energy EKIN   =         0.024362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.71 K)
  nose potential ES     =        -0.000086
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0741: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3202: real time      1.3220


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1117: real time      0.1117
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4201

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4171530E-06  (-0.6900789E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448722 magnetization 

 Broyden mixing:
  rms(total) = 0.36129E-04    rms(broyden)= 0.36037E-04
  rms(prec ) = 0.52874E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458140
  -Hartree energ DENC   =       -28.38007121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42675053
  PAW double counting   =        26.93003492      -26.98959552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10982806
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444150 eV

  energy without entropy =       -6.72444150  energy(sigma->0) =       -6.72444150


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1629: real time      0.1630

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6833745E-06  (-0.1562195E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458140
  -Hartree energ DENC   =       -28.38033249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678905
  PAW double counting   =        26.93061532      -26.99017755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960435
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444219 eV

  energy without entropy =       -6.72444219  energy(sigma->0) =       -6.72444219


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3757     alpha+bet : -0.0552

 val. band max:      -10.5548021743   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689431120   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3858590623
 Fermi energy:       -10.4752740659

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1689      0.00000
      3       0.5261      0.00000
      4       0.9708      0.00000
      5       0.9876      0.00000
      6       1.3295      0.00000
      7       1.3703      0.00000
      8       1.4010      0.00000
      9       1.9650      0.00000
     10       2.2674      0.00000
     11       2.2813      0.00000
     12       2.7185      0.00000
     13       2.7271      0.00000
     14       2.7669      0.00000
     15       2.8273      0.00000
     16       2.8866      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009   0.006  -0.002
 -4.041  -6.881  -0.018   0.012  -0.005
 -0.009  -0.018  -0.320  -0.011   0.004
  0.006   0.012  -0.011  -0.328  -0.003
 -0.002  -0.005   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.344  -0.242   0.094
 -0.392   0.052  -0.045   0.032  -0.012
  0.344  -0.045   0.040  -0.028   0.011
 -0.242   0.032  -0.028   0.020  -0.008
  0.094  -0.012   0.011  -0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1315: real time      0.1315
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0159: real time      0.0160
    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      -1.75802    10.41059     3.76201     3.56220    -9.20090    -2.50396
  Hartree     8.85673    10.10212     9.42167     0.35839    -0.92569    -0.25193
  E(xc)      -6.10965    -5.98301    -6.05221     0.03722    -0.09614    -0.02616
  Local     -16.79387   -24.67689   -20.36988    -2.29511     5.92804     1.61330
  n-local    -5.72875    -6.39439    -6.03077    -0.19566     0.50535     0.13753
  augment     0.29685     0.23908     0.27068    -0.01696     0.04381     0.01191
  Kinetic    21.26559    17.16663    19.40615    -1.20459     3.11144     0.84673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03862     0.87387     0.41740     0.24549    -0.63409    -0.17258
  in kB       0.06188     1.40009     0.66874     0.39332    -1.01593    -0.27651
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.064       1.422       0.723       0.399      -0.981      -0.267

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.467E+01 0.172E+02 -.121E+02   -.638E+01 -.234E+02 0.165E+02   0.126E+01 0.464E+01 -.326E+01   -.629E-05 -.293E-04 0.218E-04
   -.467E+01 -.172E+02 0.121E+02   0.638E+01 0.234E+02 -.165E+02   -.126E+01 -.464E+01 0.326E+01   0.586E-05 0.285E-04 -.217E-04
 -----------------------------------------------------------------------------------------------
   0.287E-06 0.639E-06 -.566E-06   0.000E+00 0.000E+00 0.000E+00   0.690E-07 0.747E-07 -.107E-06   -.437E-06 -.734E-06 0.129E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92394      4.72050      5.19646        -0.441927     -1.624601      1.141951
      5.07606      5.27950      4.80354         0.441927      1.624601     -1.141951
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444219 eV

  energy  without entropy=       -6.72444219  energy(sigma->0) =       -6.72444219
 d Force = 0.4700103E-06[ 0.341E-03,-0.341E-03]  d Energy =-0.3009515E-06 0.771E-06
 d Force = 0.3254749E-05[ 0.492E-02,-0.492E-02]  d Ewald  = 0.3255866E-05-0.112E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.024305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.05 K)
  nose potential ES     =        -0.000025
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    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      1.3097: real time      1.3115


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4187

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2095946E-05  (-0.5591806E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448708 magnetization 

 Broyden mixing:
  rms(total) = 0.33853E-04    rms(broyden)= 0.33744E-04
  rms(prec ) = 0.44541E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38077283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685480
  PAW double counting   =        26.93405195      -26.99361728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10922518
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444360 eV

  energy without entropy =       -6.72444360  energy(sigma->0) =       -6.72444360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1627: real time      0.1628

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1756424E-06  (-0.7609586E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457851
  -Hartree energ DENC   =       -28.38055519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682252
  PAW double counting   =        26.93352593      -26.99308957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10941241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444377 eV

  energy without entropy =       -6.72444377  energy(sigma->0) =       -6.72444377


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3698     alpha+bet : -0.0552

 val. band max:      -10.5547062026   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644773732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3902288294
 Fermi energy:       -10.4752063296

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1645      0.00000
      3       0.5261      0.00000
      4       0.9760      0.00000
      5       0.9850      0.00000
      6       1.3538      0.00000
      7       1.3766      0.00000
      8       1.3916      0.00000
      9       1.9738      0.00000
     10       2.2772      0.00000
     11       2.2908      0.00000
     12       2.7230      0.00000
     13       2.7337      0.00000
     14       2.7630      0.00000
     15       2.8475      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
 -2.344  -4.041  -0.009   0.006  -0.002
 -4.041  -6.881  -0.017   0.013  -0.005
 -0.009  -0.017  -0.321  -0.011   0.004
  0.006   0.013  -0.011  -0.328  -0.003
 -0.002  -0.005   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.339  -0.249   0.092
 -0.393   0.052  -0.045   0.033  -0.012
  0.339  -0.045   0.039  -0.028   0.011
 -0.249   0.033  -0.028   0.021  -0.008
  0.092  -0.012   0.011  -0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1319: real time      0.1319
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1176: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.78751    10.01785     4.18423     3.45501    -9.35238    -2.54464
  Hartree     8.85368    10.06189     9.46485     0.34761    -0.94093    -0.25602
  E(xc)      -6.11000    -5.98713    -6.04785     0.03610    -0.09772    -0.02659
  Local     -16.77474   -24.42242   -20.64336    -2.22603     6.02561     1.63950
  n-local    -5.72711    -6.37288    -6.05384    -0.18977     0.51366     0.13976
  augment     0.29699     0.24093     0.26864    -0.01645     0.04453     0.01210
  Kinetic    21.27541    17.29882    19.26385    -1.16834     3.16264     0.86048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03646     0.84680     0.44626     0.23812    -0.64459    -0.17539
  in kB       0.05842     1.35673     0.71499     0.38152    -1.03275    -0.28101
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.060       1.380       0.767       0.388      -0.998      -0.271

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.460E+01 0.169E+02 -.125E+02   -.628E+01 -.231E+02 0.170E+02   0.124E+01 0.457E+01 -.336E+01   0.655E-05 0.208E-04 -.173E-04
   -.460E+01 -.169E+02 0.125E+02   0.628E+01 0.231E+02 -.170E+02   -.124E+01 -.457E+01 0.336E+01   -.652E-05 -.199E-04 0.164E-04
 -----------------------------------------------------------------------------------------------
   0.208E-06 -.124E-05 0.876E-06   0.000E+00 0.000E+00 0.000E+00   0.105E-06 -.138E-06 0.139E-06   0.288E-07 0.909E-06 -.844E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92510      4.72471      5.20275        -0.435181     -1.600208      1.178545
      5.07490      5.27529      4.79725         0.435181      1.600207     -1.178545
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444377 eV

  energy  without entropy=       -6.72444377  energy(sigma->0) =       -6.72444377
 d Force = 0.3675024E-06[ 0.341E-03,-0.340E-03]  d Energy = 0.1588214E-05-0.122E-05
 d Force = 0.2890646E-05[ 0.491E-02,-0.491E-02]  d Ewald  = 0.2891677E-05-0.103E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.024272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.66 K)
  nose potential ES     =         0.000010
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3074: real time      1.3093


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4251: real time      0.4253

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3721329E-06  (-0.6792627E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.87708E-05    rms(broyden)= 0.83380E-05
  rms(prec ) = 0.19575E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457600
  -Hartree energ DENC   =       -28.38052000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682025
  PAW double counting   =        26.93565249      -26.99521518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444323 eV

  energy without entropy =       -6.72444323  energy(sigma->0) =       -6.72444323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0547
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1698: real time      0.1699

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4547298E-06  (-0.1284732E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457600
  -Hartree energ DENC   =       -28.38051187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681807
  PAW double counting   =        26.93564599      -26.99520879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944951
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444368 eV

  energy without entropy =       -6.72444368  energy(sigma->0) =       -6.72444368


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3729     alpha+bet : -0.0552

 val. band max:      -10.5547247562   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673254148   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3873993414
 Fermi energy:       -10.4752396731

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1673      0.00000
      3       0.5257      0.00000
      4       0.9728      0.00000
      5       0.9852      0.00000
      6       1.3331      0.00000
      7       1.3775      0.00000
      8       1.4013      0.00000
      9       1.9717      0.00000
     10       2.2755      0.00000
     11       2.2959      0.00000
     12       2.7123      0.00000
     13       2.7410      0.00000
     14       2.7625      0.00000
     15       2.8304      0.00000
     16       2.8794      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.009   0.007  -0.002
 -4.041  -6.881  -0.017   0.013  -0.005
 -0.009  -0.017  -0.321  -0.011   0.004
  0.007   0.013  -0.011  -0.327  -0.003
 -0.002  -0.005   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.333  -0.257   0.091
 -0.392   0.052  -0.044   0.034  -0.012
  0.333  -0.044   0.037  -0.029   0.010
 -0.257   0.034  -0.029   0.022  -0.008
  0.091  -0.012   0.010  -0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1261: real time      0.1261
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1177: real time      0.1177
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81744     9.61926     4.61275     3.34622    -9.48592    -2.58038
  Hartree     8.85063    10.02111     9.50871     0.33667    -0.95436    -0.25962
  E(xc)      -6.11030    -5.99128    -6.04338     0.03496    -0.09912    -0.02696
  Local     -16.75536   -24.16423   -20.92097    -2.15595     6.11166     1.66253
  n-local    -5.72548    -6.35109    -6.07728    -0.18380     0.52099     0.14173
  augment     0.29714     0.24283     0.26658    -0.01592     0.04517     0.01228
  Kinetic    21.28553    17.43310    19.11954    -1.13157     3.20780     0.87257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03446     0.81945     0.47570     0.23061    -0.65379    -0.17785
  in kB       0.05522     1.31291     0.76216     0.36949    -1.04749    -0.28495
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.057       1.338       0.813       0.376      -1.012      -0.275

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.453E+01 0.166E+02 -.128E+02   -.618E+01 -.227E+02 0.175E+02   0.122E+01 0.449E+01 -.347E+01   0.143E-05 0.664E-05 -.930E-05
   -.453E+01 -.166E+02 0.128E+02   0.618E+01 0.227E+02 -.175E+02   -.122E+01 -.449E+01 0.347E+01   -.109E-05 -.544E-05 0.889E-05
 -----------------------------------------------------------------------------------------------
   -.285E-06 -.106E-05 0.823E-06   0.000E+00 0.000E+00 0.000E+00   -.583E-07 -.149E-06 0.129E-06   0.339E-06 0.120E-05 -.411E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92630      4.72905      5.20894        -0.428207     -1.574945      1.214507
      5.07370      5.27095      4.79106         0.428207      1.574945     -1.214507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444368 eV

  energy  without entropy=       -6.72444368  energy(sigma->0) =       -6.72444368
 d Force = 0.6209113E-06[ 0.341E-03,-0.340E-03]  d Energy =-0.9304551E-07 0.714E-06
 d Force = 0.2502547E-05[ 0.491E-02,-0.490E-02]  d Ewald  = 0.2503493E-05-0.946E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1519: real time      0.1519


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.024264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.56 K)
  nose potential ES     =         0.000020
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-0.999
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3200: real time      1.3217


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4333: real time      0.4335

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1010220E-05  (-0.7629957E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448727 magnetization 

 Broyden mixing:
  rms(total) = 0.32579E-04    rms(broyden)= 0.32471E-04
  rms(prec ) = 0.45592E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457391
  -Hartree energ DENC   =       -28.38027014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678097
  PAW double counting   =        26.93713963      -26.99670140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444424 eV

  energy without entropy =       -6.72444424  energy(sigma->0) =       -6.72444424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0550
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0496: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1698: real time      0.1699

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4923386E-06  (-0.4110396E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457391
  -Hartree energ DENC   =       -28.38051228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681639
  PAW double counting   =        26.93763652      -26.99719980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444473 eV

  energy without entropy =       -6.72444473  energy(sigma->0) =       -6.72444473


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3752     alpha+bet : -0.0552

 val. band max:      -10.5547229551   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690603808   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3856625743
 Fermi energy:       -10.4752537080

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1691      0.00000
      3       0.5255      0.00000
      4       0.9723      0.00000
      5       0.9852      0.00000
      6       1.3307      0.00000
      7       1.3760      0.00000
      8       1.3966      0.00000
      9       1.9651      0.00000
     10       2.2743      0.00000
     11       2.2934      0.00000
     12       2.7111      0.00000
     13       2.7410      0.00000
     14       2.7614      0.00000
     15       2.8251      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
 -2.344  -4.041  -0.008   0.007  -0.002
 -4.041  -6.881  -0.017   0.014  -0.005
 -0.008  -0.017  -0.322  -0.012   0.004
  0.007   0.014  -0.012  -0.327  -0.003
 -0.002  -0.005   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.328  -0.265   0.089
 -0.392   0.052  -0.043   0.035  -0.012
  0.328  -0.043   0.036  -0.029   0.010
 -0.265   0.035  -0.029   0.024  -0.008
  0.089  -0.012   0.010  -0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1262: real time      0.1262
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1181: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.84775     9.21536     5.04696     3.23601    -9.60137    -2.61114
  Hartree     8.84753     9.97977     9.55316     0.32558    -0.96598    -0.26271
  E(xc)      -6.11062    -5.99548    -6.03886     0.03381    -0.10033    -0.02728
  Local     -16.73572   -23.90258   -21.20226    -2.08494     6.18604     1.68235
  n-local    -5.72382    -6.32900    -6.10103    -0.17774     0.52733     0.14342
  augment     0.29729     0.24476     0.26452    -0.01540     0.04572     0.01243
  Kinetic    21.29575    17.56917    18.97328    -1.09430     3.24684     0.88297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03240     0.79175     0.50551     0.22302    -0.66174    -0.17996
  in kB       0.05192     1.26852     0.80991     0.35731    -1.06023    -0.28833
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.054       1.295       0.859       0.365      -1.024      -0.278

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.445E+01 0.164E+02 -.132E+02   -.608E+01 -.223E+02 0.180E+02   0.120E+01 0.442E+01 -.357E+01   0.100E-05 0.834E-05 -.746E-05
   -.445E+01 -.164E+02 0.132E+02   0.608E+01 0.223E+02 -.180E+02   -.120E+01 -.442E+01 0.357E+01   -.122E-05 -.910E-05 0.832E-05
 -----------------------------------------------------------------------------------------------
   -.544E-07 0.955E-06 -.135E-05   0.000E+00 0.000E+00 0.000E+00   -.739E-07 0.560E-07 -.229E-06   -.219E-06 -.754E-06 0.860E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92753      4.73352      5.21502        -0.421052     -1.548959      1.249914
      5.07247      5.26648      4.78498         0.421051      1.548959     -1.249915
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444473 eV

  energy  without entropy=       -6.72444473  energy(sigma->0) =       -6.72444473
 d Force = 0.1046998E-05[ 0.342E-03,-0.339E-03]  d Energy = 0.1047829E-05-0.831E-09
 d Force = 0.2092647E-05[ 0.491E-02,-0.491E-02]  d Ewald  = 0.2093498E-05-0.851E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1518: real time      0.1519


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.024280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.76 K)
  nose potential ES     =         0.000004
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0750: real time      0.0750
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3265: real time      1.3281


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4276

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1315336E-05  (-0.9395139E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.20349E-04    rms(broyden)= 0.20173E-04
  rms(prec ) = 0.35237E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457225
  -Hartree energ DENC   =       -28.38065412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683678
  PAW double counting   =        26.93949156      -26.99905575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10932270
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444555 eV

  energy without entropy =       -6.72444555  energy(sigma->0) =       -6.72444555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0425: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1632: real time      0.1633

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3705636E-06  (-0.9959464E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457225
  -Hartree energ DENC   =       -28.38051529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681634
  PAW double counting   =        26.93919176      -26.99875499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944243
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444592 eV

  energy without entropy =       -6.72444592  energy(sigma->0) =       -6.72444592


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3769     alpha+bet : -0.0552

 val. band max:      -10.5547212131   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705508159   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3841703972
 Fermi energy:       -10.4752948376

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1706      0.00000
      3       0.5254      0.00000
      4       0.9742      0.00000
      5       0.9826      0.00000
      6       1.3403      0.00000
      7       1.3777      0.00000
      8       1.3794      0.00000
      9       1.9616      0.00000
     10       2.2761      0.00000
     11       2.2853      0.00000
     12       2.7136      0.00000
     13       2.7388      0.00000
     14       2.7589      0.00000
     15       2.8314      0.00000
     16       2.8695      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008   0.007  -0.002
 -4.041  -6.881  -0.017   0.014  -0.005
 -0.008  -0.017  -0.322  -0.012   0.004
  0.007   0.014  -0.012  -0.326  -0.003
 -0.002  -0.005   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.322  -0.272   0.088
 -0.392   0.052  -0.043   0.036  -0.012
  0.322  -0.043   0.035  -0.030   0.010
 -0.272   0.036  -0.030   0.025  -0.008
  0.088  -0.012   0.010  -0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1244: real time      0.1244
    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      0.0161: real time      0.0161
    MIXING:  cpu time      0.1181: real time      0.1181
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87842     8.80672     5.48627     3.12451    -9.69853    -2.63688
  Hartree     8.84438     9.93794     9.59812     0.31436    -0.97575    -0.26530
  E(xc)      -6.11094    -5.99973    -6.03429     0.03265    -0.10134    -0.02755
  Local     -16.71585   -23.63785   -21.48684    -2.01311     6.24863     1.69894
  n-local    -5.72213    -6.30664    -6.12505    -0.17162     0.53266     0.14483
  augment     0.29744     0.24673     0.26244    -0.01487     0.04619     0.01256
  Kinetic    21.30606    17.70681    18.82527    -1.05659     3.27970     0.89168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03028     0.76372     0.53565     0.21534    -0.66845    -0.18173
  in kB       0.04852     1.22361     0.85821     0.34501    -1.07097    -0.29117
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.051       1.252       0.906       0.353      -1.034      -0.281

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.437E+01 0.161E+02 -.136E+02   -.597E+01 -.220E+02 0.185E+02   0.118E+01 0.434E+01 -.367E+01   0.246E-05 0.151E-04 -.680E-05
   -.437E+01 -.161E+02 0.136E+02   0.597E+01 0.220E+02 -.185E+02   -.118E+01 -.434E+01 0.367E+01   -.242E-05 -.150E-04 0.685E-05
 -----------------------------------------------------------------------------------------------
   0.413E-07 -.179E-06 -.432E-07   0.000E+00 0.000E+00 0.000E+00   0.494E-07 -.130E-06 0.205E-08   0.346E-07 0.130E-06 0.509E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92880      4.73811      5.22101        -0.413710     -1.522293      1.284814
      5.07120      5.26189      4.77899         0.413710      1.522292     -1.284814
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444592 eV

  energy  without entropy=       -6.72444592  energy(sigma->0) =       -6.72444592
 d Force = 0.1489659E-05[ 0.342E-03,-0.339E-03]  d Energy = 0.1193561E-05 0.296E-06
 d Force = 0.1663211E-05[ 0.492E-02,-0.491E-02]  d Ewald  = 0.1663966E-05-0.755E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1545: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.024321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =        -0.000039
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0741: real time      0.0743
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3131: real time      1.3152


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1052
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4073: real time      0.4074

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1316494E-05  (-0.7913053E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14445E-04    rms(broyden)= 0.14186E-04
  rms(prec ) = 0.29569E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457103
  -Hartree energ DENC   =       -28.38039829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679948
  PAW double counting   =        26.94023620      -26.99979818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444687 eV

  energy without entropy =       -6.72444687  energy(sigma->0) =       -6.72444687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1701: real time      0.1703

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3755201E-06  (-0.9468124E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457103
  -Hartree energ DENC   =       -28.38041090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680118
  PAW double counting   =        26.94028783      -26.99985001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953280
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444724 eV

  energy without entropy =       -6.72444724  energy(sigma->0) =       -6.72444724


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3722     alpha+bet : -0.0552

 val. band max:      -10.5547664023   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663198580   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3884465443
 Fermi energy:       -10.4753098106

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1663      0.00000
      3       0.5264      0.00000
      4       0.9755      0.00000
      5       0.9858      0.00000
      6       1.3534      0.00000
      7       1.3687      0.00000
      8       1.3904      0.00000
      9       1.9661      0.00000
     10       2.2744      0.00000
     11       2.2883      0.00000
     12       2.7209      0.00000
     13       2.7348      0.00000
     14       2.7636      0.00000
     15       2.8538      0.00000
     16       2.8745      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008   0.007  -0.002
 -4.041  -6.881  -0.016   0.014  -0.004
 -0.008  -0.016  -0.323  -0.012   0.004
  0.007   0.014  -0.012  -0.326  -0.003
 -0.002  -0.004   0.004  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.316  -0.279   0.086
 -0.392   0.052  -0.042   0.037  -0.011
  0.316  -0.042   0.034  -0.030   0.009
 -0.279   0.037  -0.030   0.026  -0.008
  0.086  -0.011   0.009  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1240: real time      0.1240
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1204: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.90938     8.39390     5.93005     3.01190    -9.77722    -2.65755
  Hartree     8.84123     9.89571     9.64355     0.30303    -0.98367    -0.26738
  E(xc)      -6.11124    -6.00401    -6.02966     0.03147    -0.10216    -0.02777
  Local     -16.69580   -23.37044   -21.77435    -1.94055     6.29934     1.71225
  n-local    -5.72045    -6.28408    -6.14933    -0.16543     0.53699     0.14597
  augment     0.29758     0.24871     0.26035    -0.01434     0.04656     0.01265
  Kinetic    21.31654    17.84591    18.67582    -1.01850     3.30632     0.89867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02822     0.73544     0.56617     0.20758    -0.67385    -0.18315
  in kB       0.04522     1.17831     0.90711     0.33258    -1.07963    -0.29345
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.047       1.208       0.953       0.341      -1.043      -0.283

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.429E+01 0.158E+02 -.139E+02   -.586E+01 -.216E+02 0.190E+02   0.116E+01 0.427E+01 -.376E+01   -.244E-05 -.571E-05 0.176E-04
   -.429E+01 -.158E+02 0.139E+02   0.586E+01 0.216E+02 -.190E+02   -.116E+01 -.427E+01 0.376E+01   0.259E-05 0.623E-05 -.181E-04
 -----------------------------------------------------------------------------------------------
   -.192E-06 -.535E-06 0.529E-06   0.000E+00 0.000E+00 0.000E+00   -.489E-07 -.588E-07 0.718E-07   0.154E-06 0.523E-06 -.482E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93010      4.74284      5.22690        -0.406142     -1.494815      1.319053
      5.06990      5.25716      4.77310         0.406142      1.494815     -1.319053
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444724 eV

  energy  without entropy=       -6.72444724  energy(sigma->0) =       -6.72444724
 d Force = 0.1697498E-05[ 0.343E-03,-0.340E-03]  d Energy = 0.1321450E-05 0.376E-06
 d Force = 0.1216521E-05[ 0.493E-02,-0.492E-02]  d Ewald  = 0.1217175E-05-0.654E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.024386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.99 K)
  nose potential ES     =        -0.000106
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.2997: real time      1.3018


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0755
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1035
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4129: real time      0.4131

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1813995E-05  (-0.6278142E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.15056E-04    rms(broyden)= 0.14805E-04
  rms(prec ) = 0.22490E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457027
  -Hartree energ DENC   =       -28.38058302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682767
  PAW double counting   =        26.94178642      -27.00135022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444868 eV

  energy without entropy =       -6.72444868  energy(sigma->0) =       -6.72444868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1641: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4167361E-06  (-0.1578329E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457027
  -Hartree energ DENC   =       -28.38052866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681917
  PAW double counting   =        26.94163025      -27.00119345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444910 eV

  energy without entropy =       -6.72444910  energy(sigma->0) =       -6.72444910


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3721     alpha+bet : -0.0552

 val. band max:      -10.5547165558   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658838061   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3888327497
 Fermi energy:       -10.4751830648

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1659      0.00000
      3       0.5259      0.00000
      4       0.9717      0.00000
      5       0.9888      0.00000
      6       1.3363      0.00000
      7       1.3748      0.00000
      8       1.4028      0.00000
      9       1.9687      0.00000
     10       2.2741      0.00000
     11       2.2899      0.00000
     12       2.7207      0.00000
     13       2.7285      0.00000
     14       2.7684      0.00000
     15       2.8354      0.00000
     16       2.8876      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008   0.007  -0.002
 -4.041  -6.881  -0.016   0.015  -0.004
 -0.008  -0.016  -0.323  -0.012   0.003
  0.007   0.015  -0.012  -0.325  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.310  -0.286   0.084
 -0.392   0.052  -0.041   0.038  -0.011
  0.310  -0.041   0.032  -0.030   0.009
 -0.286   0.038  -0.030   0.028  -0.008
  0.084  -0.011   0.009  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1255: real time      0.1256
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1102: real time      0.1102
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.94061     7.97748     6.37770     2.89832    -9.83725    -2.67308
  Hartree     8.83802     9.85307     9.68935     0.29160    -0.98971    -0.26894
  E(xc)      -6.11159    -6.00837    -6.02502     0.03028    -0.10279    -0.02793
  Local     -16.67556   -23.10066   -22.06432    -1.86737     6.33801     1.72226
  n-local    -5.71873    -6.26129    -6.17380    -0.15920     0.54028     0.14682
  augment     0.29773     0.25070     0.25823    -0.01380     0.04684     0.01272
  Kinetic    21.32701    17.98614    18.52499    -0.98008     3.32661     0.90392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02602     0.70682     0.59688     0.19976    -0.67801    -0.18424
  in kB       0.04169     1.13245     0.95631     0.32005    -1.08629    -0.29518
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.044       1.164       1.001       0.329      -1.049      -0.285

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.421E+01 0.155E+02 -.143E+02   -.575E+01 -.212E+02 0.195E+02   0.114E+01 0.419E+01 -.386E+01   0.440E-05 0.125E-04 -.920E-05
   -.421E+01 -.155E+02 0.143E+02   0.575E+01 0.212E+02 -.195E+02   -.114E+01 -.419E+01 0.386E+01   -.442E-05 -.134E-04 0.949E-05
 -----------------------------------------------------------------------------------------------
   0.534E-06 0.730E-06 -.437E-06   0.000E+00 0.000E+00 0.000E+00   0.152E-06 0.882E-07 -.115E-07   -.218E-07 -.889E-06 0.288E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93144      4.74770      5.23269        -0.398378     -1.466654      1.352721
      5.06856      5.25230      4.76731         0.398379      1.466654     -1.352721
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444910 eV

  energy  without entropy=       -6.72444910  energy(sigma->0) =       -6.72444910
 d Force = 0.1322761E-05[ 0.343E-03,-0.341E-03]  d Energy = 0.1855211E-05-0.532E-06
 d Force = 0.7549283E-06[ 0.494E-02,-0.494E-02]  d Ewald  = 0.7554716E-06-0.543E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1524: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.024474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.01 K)
  nose potential ES     =        -0.000198
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0733: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3009: real time      1.3027


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1063
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4169: real time      0.4170

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5949703E-06  (-0.5804110E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.15851E-04    rms(broyden)= 0.15639E-04
  rms(prec ) = 0.35374E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456998
  -Hartree energ DENC   =       -28.38033954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679320
  PAW double counting   =        26.94189052      -27.00145195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959672
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444809 eV

  energy without entropy =       -6.72444809  energy(sigma->0) =       -6.72444809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5089486E-06  (-0.2817700E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456998
  -Hartree energ DENC   =       -28.38027037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678256
  PAW double counting   =        26.94182483      -27.00138610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965592
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444860 eV

  energy without entropy =       -6.72444860  energy(sigma->0) =       -6.72444860


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3755     alpha+bet : -0.0552

 val. band max:      -10.5548279607   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699185382   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3849094225
 Fermi energy:       -10.4753522352

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1699      0.00000
      3       0.5255      0.00000
      4       0.9729      0.00000
      5       0.9841      0.00000
      6       1.3423      0.00000
      7       1.3734      0.00000
      8       1.3875      0.00000
      9       1.9624      0.00000
     10       2.2736      0.00000
     11       2.2864      0.00000
     12       2.7203      0.00000
     13       2.7294      0.00000
     14       2.7609      0.00000
     15       2.8348      0.00000
     16       2.8777      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008   0.008  -0.002
 -4.041  -6.881  -0.016   0.015  -0.004
 -0.008  -0.016  -0.324  -0.012   0.003
  0.008   0.015  -0.012  -0.325  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.304  -0.293   0.083
 -0.392   0.052  -0.040   0.039  -0.011
  0.304  -0.040   0.031  -0.030   0.008
 -0.293   0.039  -0.030   0.029  -0.008
  0.083  -0.011   0.008  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1238: real time      0.1238
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -1.97204     7.55806     6.82855     2.78395    -9.87844    -2.68345
  Hartree     8.83483     9.81019     9.73552     0.28010    -0.99386    -0.26999
  E(xc)      -6.11187    -6.01269    -6.02029     0.02909    -0.10322    -0.02804
  Local     -16.65521   -22.82901   -22.35641    -1.79369     6.36456     1.72894
  n-local    -5.71702    -6.23838    -6.19848    -0.15291     0.54255     0.14739
  augment     0.29790     0.25271     0.25613    -0.01325     0.04705     0.01277
  Kinetic    21.33769    18.12747    18.37324    -0.94141     3.34055     0.90743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02401     0.67810     0.62800     0.19187    -0.68080    -0.18494
  in kB       0.03847     1.08644     1.00616     0.30740    -1.09077    -0.29631
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.041       1.120       1.049       0.317      -1.053      -0.286

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.413E+01 0.152E+02 -.146E+02   -.563E+01 -.207E+02 0.200E+02   0.111E+01 0.410E+01 -.395E+01   -.911E-05 -.402E-04 0.291E-04
   -.413E+01 -.152E+02 0.146E+02   0.563E+01 0.207E+02 -.200E+02   -.111E+01 -.410E+01 0.395E+01   0.914E-05 0.404E-04 -.295E-04
 -----------------------------------------------------------------------------------------------
   0.181E-08 -.162E-06 0.729E-06   0.000E+00 0.000E+00 0.000E+00   -.138E-07 0.478E-08 0.139E-06   0.273E-07 0.198E-06 -.417E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93282      4.75269      5.23838        -0.390371     -1.437618      1.385735
      5.06718      5.24731      4.76162         0.390371      1.437618     -1.385735
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444860 eV

  energy  without entropy=       -6.72444860  energy(sigma->0) =       -6.72444860
 d Force = 0.7754408E-06[ 0.345E-03,-0.343E-03]  d Energy =-0.5027578E-06 0.128E-05
 d Force = 0.2808691E-06[ 0.496E-02,-0.496E-02]  d Ewald  = 0.2911292E-06-0.103E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724449  see above
  kinetic energy EKIN   =         0.024583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.27 K)
  nose potential ES     =        -0.000312
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3043: real time      1.3059


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759
    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      0.1032: real time      0.1032
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4165: real time      0.4167

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2882718E-05  (-0.7692562E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Broyden mixing:
  rms(total) = 0.45243E-04    rms(broyden)= 0.45161E-04
  rms(prec ) = 0.77469E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457019
  -Hartree energ DENC   =       -28.38009026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42675999
  PAW double counting   =        26.94211136      -27.00167173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10981119
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444520 eV

  energy without entropy =       -6.72444520  energy(sigma->0) =       -6.72444520


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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      0.1641: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9612036E-06  (-0.3104863E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457019
  -Hartree energ DENC   =       -28.38038611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680252
  PAW double counting   =        26.94271784      -27.00228014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955689
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444617 eV

  energy without entropy =       -6.72444617  energy(sigma->0) =       -6.72444617


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.5547784428   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752987451   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3794796977
 Fermi energy:       -10.4753660400

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1753      0.00000
      3       0.5257      0.00000
      4       0.9718      0.00000
      5       0.9803      0.00000
      6       1.3416      0.00000
      7       1.3606      0.00000
      8       1.3826      0.00000
      9       1.9571      0.00000
     10       2.2679      0.00000
     11       2.2824      0.00000
     12       2.7172      0.00000
     13       2.7316      0.00000
     14       2.7548      0.00000
     15       2.8302      0.00000
     16       2.8670      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.008   0.008  -0.002
 -4.041  -6.881  -0.015   0.015  -0.004
 -0.008  -0.015  -0.324  -0.012   0.003
  0.008   0.015  -0.012  -0.324  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.298  -0.300   0.081
 -0.392   0.052  -0.039   0.040  -0.011
  0.298  -0.039   0.030  -0.030   0.008
 -0.300   0.040  -0.030   0.030  -0.008
  0.081  -0.011   0.008  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1238: real time      0.1239
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1173: 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      -2.00364     7.13627     7.28194     2.66895    -9.90059    -2.68858
  Hartree     8.83159     9.76702     9.78191     0.26853    -0.99609    -0.27050
  E(xc)      -6.11222    -6.01710    -6.01559     0.02789    -0.10345    -0.02809
  Local     -16.63473   -22.55577   -22.65011    -1.71960     6.37883     1.73224
  n-local    -5.71529    -6.21530    -6.22327    -0.14660     0.54376     0.14768
  augment     0.29806     0.25470     0.25401    -0.01270     0.04716     0.01280
  Kinetic    21.34831    18.26951    18.22053    -0.90253     3.34804     0.90916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02182     0.64907     0.65916     0.18394    -0.68233    -0.18529
  in kB       0.03495     1.03992     1.05609     0.29470    -1.09322    -0.29687
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.038       1.075       1.098       0.304      -1.055      -0.286

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.404E+01 0.149E+02 -.150E+02   -.551E+01 -.203E+02 0.205E+02   0.109E+01 0.402E+01 -.405E+01   -.418E-05 -.246E-04 0.470E-05
   -.404E+01 -.149E+02 0.150E+02   0.551E+01 0.203E+02 -.205E+02   -.109E+01 -.402E+01 0.405E+01   0.400E-05 0.242E-04 -.434E-05
 -----------------------------------------------------------------------------------------------
   0.128E-06 0.637E-06 -.268E-06   0.000E+00 0.000E+00 0.000E+00   0.382E-07 0.918E-07 -.316E-07   -.180E-06 -.366E-06 0.356E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93423      4.75781      5.24397        -0.382159     -1.407846      1.418206
      5.06577      5.24219      4.75603         0.382159      1.407847     -1.418206
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444617 eV

  energy  without entropy=       -6.72444617  energy(sigma->0) =       -6.72444617
 d Force = 0.5478550E-06[ 0.346E-03,-0.345E-03]  d Energy =-0.2430463E-05 0.298E-05
 d Force =-0.2028700E-06[ 0.498E-02,-0.498E-02]  d Ewald  =-0.2025427E-06-0.327E-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  =        -6.724446  see above
  kinetic energy EKIN   =         0.024712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.77 K)
  nose potential ES     =        -0.000446
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 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      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3029: real time      1.3047


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1095
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4197: real time      0.4200

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6548743E-06  (-0.7107061E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.30786E-04    rms(broyden)= 0.30653E-04
  rms(prec ) = 0.64385E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457088
  -Hartree energ DENC   =       -28.38080759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686452
  PAW double counting   =        26.94378058      -27.00334613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10919455
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444586 eV

  energy without entropy =       -6.72444586  energy(sigma->0) =       -6.72444586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1638: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9033821E-06  (-0.2582169E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457088
  -Hartree energ DENC   =       -28.38062662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683692
  PAW double counting   =        26.94333414      -27.00289820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444676 eV

  energy without entropy =       -6.72444676  energy(sigma->0) =       -6.72444676


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3795     alpha+bet : -0.0552

 val. band max:      -10.5546751532   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1742968871   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3803782661
 Fermi energy:       -10.4752827577

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1743      0.00000
      3       0.5262      0.00000
      4       0.9725      0.00000
      5       0.9794      0.00000
      6       1.3491      0.00000
      7       1.3578      0.00000
      8       1.3824      0.00000
      9       1.9610      0.00000
     10       2.2676      0.00000
     11       2.2847      0.00000
     12       2.7144      0.00000
     13       2.7363      0.00000
     14       2.7542      0.00000
     15       2.8378      0.00000
     16       2.8638      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007   0.008  -0.002
 -4.041  -6.881  -0.015   0.016  -0.004
 -0.007  -0.015  -0.325  -0.012   0.003
  0.008   0.016  -0.012  -0.324  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.292  -0.307   0.079
 -0.392   0.052  -0.039   0.041  -0.010
  0.292  -0.039   0.029  -0.030   0.008
 -0.307   0.041  -0.030   0.032  -0.008
  0.079  -0.010   0.008  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1225: real time      0.1226
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1173: 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      -2.03536     6.71275     7.73718     2.55351    -9.90352    -2.68844
  Hartree     8.82831     9.72364     9.82846     0.25691    -0.99638    -0.27049
  E(xc)      -6.11259    -6.02155    -6.01089     0.02668    -0.10348    -0.02809
  Local     -16.61417   -22.28137   -22.94497    -1.64522     6.38069     1.73214
  n-local    -5.71353    -6.19212    -6.24814    -0.14026     0.54392     0.14767
  augment     0.29820     0.25667     0.25186    -0.01216     0.04717     0.01280
  Kinetic    21.35888    18.41207    18.06709    -0.86349     3.34901     0.90911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01949     0.61985     0.69033     0.17599    -0.68259    -0.18529
  in kB       0.03123     0.99310     1.10603     0.28196    -1.09364    -0.29687
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.034       1.030       1.146       0.292      -1.055      -0.286

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.395E+01 0.146E+02 -.153E+02   -.539E+01 -.199E+02 0.209E+02   0.107E+01 0.393E+01 -.414E+01   0.741E-05 0.209E-04 -.430E-04
   -.395E+01 -.146E+02 0.153E+02   0.539E+01 0.199E+02 -.209E+02   -.107E+01 -.393E+01 0.414E+01   -.746E-05 -.215E-04 0.430E-04
 -----------------------------------------------------------------------------------------------
   0.268E-06 0.105E-05 -.730E-06   0.000E+00 0.000E+00 0.000E+00   0.732E-07 0.153E-06 -.990E-07   -.525E-07 -.616E-06 0.508E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93568      4.76307      5.24945        -0.373764     -1.377387      1.450144
      5.06432      5.23693      4.75055         0.373764      1.377387     -1.450145
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444676 eV

  energy  without entropy=       -6.72444676  energy(sigma->0) =       -6.72444676
 d Force = 0.3245543E-06[ 0.348E-03,-0.347E-03]  d Energy = 0.5970527E-06-0.272E-06
 d Force =-0.6932863E-06[ 0.501E-02,-0.501E-02]  d Ewald  =-0.6930797E-06-0.207E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.024860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.49 K)
  nose potential ES     =        -0.000600
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 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      0.0824: real time      0.0824
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3116: real time      1.3136


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0841
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0576: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1197: real time      0.1197
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4471: real time      0.4472

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4779478E-05  (-0.9031967E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.16185E-04    rms(broyden)= 0.15948E-04
  rms(prec ) = 0.21212E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457208
  -Hartree energ DENC   =       -28.38034329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679067
  PAW double counting   =        26.94220474      -27.00176558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445064 eV

  energy without entropy =       -6.72445064  energy(sigma->0) =       -6.72445064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1712: real time      0.1713

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2948234E-06  (-0.5844345E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457208
  -Hartree energ DENC   =       -28.38037373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679492
  PAW double counting   =        26.94234837      -27.00190993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445093 eV

  energy without entropy =       -6.72445093  energy(sigma->0) =       -6.72445093


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3704     alpha+bet : -0.0552

 val. band max:      -10.5547845354   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644276728   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3903568626
 Fermi energy:       -10.4752830753

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1644      0.00000
      3       0.5261      0.00000
      4       0.9746      0.00000
      5       0.9878      0.00000
      6       1.3447      0.00000
      7       1.3750      0.00000
      8       1.3993      0.00000
      9       1.9718      0.00000
     10       2.2720      0.00000
     11       2.2968      0.00000
     12       2.7128      0.00000
     13       2.7452      0.00000
     14       2.7636      0.00000
     15       2.8421      0.00000
     16       2.8821      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007   0.008  -0.002
 -4.041  -6.881  -0.015   0.016  -0.004
 -0.007  -0.015  -0.325  -0.012   0.003
  0.008   0.016  -0.012  -0.323  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.285  -0.314   0.077
 -0.392   0.052  -0.038   0.041  -0.010
  0.285  -0.038   0.027  -0.030   0.007
 -0.314   0.041  -0.030   0.033  -0.008
  0.077  -0.010   0.007  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1258: real time      0.1258
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1168: real time      0.1169
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06714     6.28819     8.19352     2.43781    -9.88705    -2.68297
  Hartree     8.82509     9.68021     9.87521     0.24527    -0.99472    -0.26994
  E(xc)      -6.11287    -6.02592    -6.00609     0.02547    -0.10331    -0.02803
  Local     -16.59360   -22.00636   -23.24065    -1.57068     6.37010     1.72863
  n-local    -5.71180    -6.16892    -6.27313    -0.13390     0.54302     0.14737
  augment     0.29835     0.25865     0.24967    -0.01161     0.04708     0.01277
  Kinetic    21.36970    18.55520    17.91342    -0.82437     3.34346     0.90727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01746     0.59080     0.72170     0.16800    -0.68142    -0.18490
  in kB       0.02797     0.94656     1.15629     0.26916    -1.09176    -0.29624
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.031       0.985       1.195       0.280      -1.053      -0.286

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.386E+01 0.142E+02 -.157E+02   -.527E+01 -.194E+02 0.214E+02   0.104E+01 0.384E+01 -.423E+01   -.635E-05 -.217E-04 0.204E-04
   -.386E+01 -.142E+02 0.157E+02   0.527E+01 0.194E+02 -.214E+02   -.104E+01 -.384E+01 0.423E+01   0.663E-05 0.219E-04 -.208E-04
 -----------------------------------------------------------------------------------------------
   -.297E-06 -.109E-06 0.781E-06   0.000E+00 0.000E+00 0.000E+00   -.592E-07 0.462E-07 0.677E-07   0.280E-06 0.151E-06 -.349E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93717      4.76845      5.25483        -0.365118     -1.346024      1.481316
      5.06283      5.23155      4.74517         0.365117      1.346024     -1.481315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445093 eV

  energy  without entropy=       -6.72445093  energy(sigma->0) =       -6.72445093
 d Force =-0.1227151E-06[ 0.349E-03,-0.350E-03]  d Energy = 0.4170920E-05-0.429E-05
 d Force =-0.1187521E-05[ 0.504E-02,-0.505E-02]  d Ewald  =-0.1197315E-05 0.979E-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  =        -6.724451  see above
  kinetic energy EKIN   =         0.025024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.39 K)
  nose potential ES     =        -0.000770
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3517: real time      1.3535


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    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      0.1106: real time      0.1106
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4288

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5684916E-05  (-0.1078981E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448727 magnetization 

 Broyden mixing:
  rms(total) = 0.20822E-04    rms(broyden)= 0.20649E-04
  rms(prec ) = 0.61728E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457376
  -Hartree energ DENC   =       -28.38057987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682885
  PAW double counting   =        26.94201252      -27.00157676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444495 eV

  energy without entropy =       -6.72444495  energy(sigma->0) =       -6.72444495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    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      0.1711: real time      0.1712

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9611222E-06  (-0.6269638E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457376
  -Hartree energ DENC   =       -28.38071520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684816
  PAW double counting   =        26.94215034      -27.00171497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10927444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444591 eV

  energy without entropy =       -6.72444591  energy(sigma->0) =       -6.72444591


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3826     alpha+bet : -0.0552

 val. band max:      -10.5546372197   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1764207247   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3782164950
 Fermi energy:       -10.4752615680

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1764      0.00000
      3       0.5244      0.00000
      4       0.9723      0.00000
      5       0.9813      0.00000
      6       1.3413      0.00000
      7       1.3561      0.00000
      8       1.3792      0.00000
      9       1.9593      0.00000
     10       2.2637      0.00000
     11       2.2718      0.00000
     12       2.7155      0.00000
     13       2.7314      0.00000
     14       2.7559      0.00000
     15       2.8342      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
 -2.344  -4.041  -0.007   0.008  -0.002
 -4.041  -6.881  -0.014   0.016  -0.004
 -0.007  -0.014  -0.326  -0.012   0.003
  0.008   0.016  -0.012  -0.322  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.278  -0.320   0.075
 -0.392   0.052  -0.037   0.042  -0.010
  0.278  -0.037   0.026  -0.030   0.007
 -0.320   0.042  -0.030   0.035  -0.008
  0.075  -0.010   0.007  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1259: real time      0.1259
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1179: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.09893     5.86329     8.65020     2.32205    -9.85101    -2.67213
  Hartree     8.82179     9.63667     9.92192     0.23363    -0.99109    -0.26884
  E(xc)      -6.11327    -6.03040    -6.00140     0.02426    -0.10293    -0.02792
  Local     -16.57297   -21.73105   -23.53644    -1.49609     6.34686     1.72163
  n-local    -5.71004    -6.14566    -6.29807    -0.12754     0.54104     0.14677
  augment     0.29849     0.26066     0.24748    -0.01106     0.04691     0.01272
  Kinetic    21.38029    18.69825    17.75945    -0.78521     3.33126     0.90360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01511     0.56151     0.75287     0.16004    -0.67898    -0.18417
  in kB       0.02422     0.89965     1.20623     0.25641    -1.08784    -0.29507
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.027       0.940       1.243       0.268      -1.049      -0.284

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.377E+01 0.139E+02 -.160E+02   -.514E+01 -.190E+02 0.218E+02   0.102E+01 0.375E+01 -.431E+01   0.106E-04 0.490E-04 -.325E-04
   -.377E+01 -.139E+02 0.160E+02   0.514E+01 0.190E+02 -.218E+02   -.102E+01 -.375E+01 0.431E+01   -.113E-04 -.494E-04 0.332E-04
 -----------------------------------------------------------------------------------------------
   0.131E-05 0.115E-05 -.439E-06   0.000E+00 0.000E+00 0.000E+00   0.364E-06 0.150E-06 0.190E-07   -.717E-06 -.374E-06 0.662E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93869      4.77397      5.26010        -0.356291     -1.313970      1.511997
      5.06131      5.22603      4.73990         0.356292      1.313971     -1.511996
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444591 eV

  energy  without entropy=       -6.72444591  energy(sigma->0) =       -6.72444591
 d Force =-0.3914981E-06[ 0.352E-03,-0.352E-03]  d Energy =-0.5018618E-05 0.463E-05
 d Force =-0.1682181E-05[ 0.508E-02,-0.508E-02]  d Ewald  =-0.1682214E-05 0.327E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724446  see above
  kinetic energy EKIN   =         0.025202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.45 K)
  nose potential ES     =        -0.000953
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0826: real time      0.0826
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3326: real time      1.3345


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    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      0.1102: real time      0.1102
    MIXING:  cpu time      0.1218: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4303: real time      0.4305

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9491258E-05  (-0.1137757E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448704 magnetization 

 Broyden mixing:
  rms(total) = 0.56964E-04    rms(broyden)= 0.56891E-04
  rms(prec ) = 0.12689E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457593
  -Hartree energ DENC   =       -28.38088350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42688049
  PAW double counting   =        26.94049892      -27.00006444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10912930
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443546 eV

  energy without entropy =       -6.72443546  energy(sigma->0) =       -6.72443546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    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      0.1108: real time      0.1108
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4043: real time      0.4043

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2302095E-05  (-0.5221110E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.25306E-04    rms(broyden)= 0.25296E-04
  rms(prec ) = 0.97814E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1276
  1.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457593
  -Hartree energ DENC   =       -28.38052783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682659
  PAW double counting   =        26.93973822      -26.99930133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443776 eV

  energy without entropy =       -6.72443776  energy(sigma->0) =       -6.72443776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    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      0.1146: real time      0.1146
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4095: real time      0.4097

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2685908E-05  (-0.1111086E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.19103E-04    rms(broyden)= 0.19102E-04
  rms(prec ) = 0.81363E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0194
  1.0372  3.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457593
  -Hartree energ DENC   =       -28.38050142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682084
  PAW double counting   =        26.93971889      -26.99928174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945939
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444045 eV

  energy without entropy =       -6.72444045  energy(sigma->0) =       -6.72444045


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0656: 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      0.1084: real time      0.1084
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4007: real time      0.4008

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9206507E-05  (-0.2923657E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.14980E-04    rms(broyden)= 0.14980E-04
  rms(prec ) = 0.19851E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6445
  4.8009  1.0193  2.1133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457593
  -Hartree energ DENC   =       -28.38044253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680604
  PAW double counting   =        26.93968881      -26.99925128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444966 eV

  energy without entropy =       -6.72444966  energy(sigma->0) =       -6.72444966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0659: real time      0.0658
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1712: real time      0.1712

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6532848E-06  (-0.1710564E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457593
  -Hartree energ DENC   =       -28.38047720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681057
  PAW double counting   =        26.93977075      -26.99933366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445031 eV

  energy without entropy =       -6.72445031  energy(sigma->0) =       -6.72445031


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3678     alpha+bet : -0.0552

 val. band max:      -10.5547415658   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1628256309   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3919159349
 Fermi energy:       -10.4752820405

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1628      0.00000
      3       0.5262      0.00000
      4       0.9772      0.00000
      5       0.9842      0.00000
      6       1.3582      0.00000
      7       1.3826      0.00000
      8       1.3876      0.00000
      9       1.9800      0.00000
     10       2.2827      0.00000
     11       2.2993      0.00000
     12       2.7208      0.00000
     13       2.7410      0.00000
     14       2.7615      0.00000
     15       2.8504      0.00000
     16       2.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007   0.008  -0.002
 -4.041  -6.881  -0.014   0.017  -0.004
 -0.007  -0.014  -0.326  -0.012   0.003
  0.008   0.017  -0.012  -0.322  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.271  -0.326   0.074
 -0.392   0.052  -0.036   0.043  -0.010
  0.271  -0.036   0.025  -0.030   0.007
 -0.326   0.043  -0.030   0.036  -0.008
  0.074  -0.010   0.007  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1266: real time      0.1266
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1111
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.13067     5.43882     9.10642     2.20644    -9.79527    -2.65588
  Hartree     8.81857     9.59327     9.96863     0.22199    -0.98549    -0.26721
  E(xc)      -6.11355    -6.03478    -5.99661     0.02305    -0.10235    -0.02775
  Local     -16.55243   -21.45611   -23.83201    -1.42161     6.31097     1.71117
  n-local    -5.70831    -6.12246    -6.32304    -0.12119     0.53798     0.14588
  augment     0.29865     0.26267     0.24528    -0.01051     0.04665     0.01265
  Kinetic    21.39106    18.84128    17.60587    -0.74612     3.31242     0.89811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01306     0.53242     0.78428     0.15206    -0.67510    -0.18303
  in kB       0.02093     0.85304     1.25656     0.24363    -1.08163    -0.29325
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.024       0.895       1.292       0.255      -1.043      -0.283

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.367E+01 0.135E+02 -.163E+02   -.501E+01 -.185E+02 0.222E+02   0.991E+00 0.366E+01 -.440E+01   0.187E-06 0.112E-05 -.245E-05
   -.367E+01 -.135E+02 0.163E+02   0.501E+01 0.185E+02 -.222E+02   -.991E+00 -.366E+01 0.440E+01   -.661E-07 -.113E-05 0.243E-05
 -----------------------------------------------------------------------------------------------
   -.158E-06 0.522E-07 -.225E-07   0.000E+00 0.000E+00 0.000E+00   -.565E-07 0.393E-07 -.116E-07   0.121E-06 -.606E-08 -.154E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94025      4.77963      5.26526        -0.347250     -1.281067      1.541908
      5.05975      5.22037      4.73474         0.347250      1.281067     -1.541908
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445031 eV

  energy  without entropy=       -6.72445031  energy(sigma->0) =       -6.72445031
 d Force =-0.6747676E-06[ 0.354E-03,-0.355E-03]  d Energy = 0.4395415E-05-0.507E-05
 d Force =-0.2173578E-05[ 0.511E-02,-0.512E-02]  d Ewald  =-0.2173735E-05 0.157E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: 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  =        -6.724450  see above
  kinetic energy EKIN   =         0.025391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.65 K)
  nose potential ES     =        -0.001148
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.5510: real time      2.5533


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4281: real time      0.4283

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2246970E-04  (-0.6230480E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448728 magnetization 

 Broyden mixing:
  rms(total) = 0.56226E-04    rms(broyden)= 0.56173E-04
  rms(prec ) = 0.15384E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457859
  -Hartree energ DENC   =       -28.38000337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676488
  PAW double counting   =        26.93634642      -26.99590625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10989389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442719 eV

  energy without entropy =       -6.72442719  energy(sigma->0) =       -6.72442719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0493: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1079
    MIXING:  cpu time      0.1195: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.3973: real time      0.3981

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3575942E-05  (-0.3879660E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.30138E-04    rms(broyden)= 0.30132E-04
  rms(prec ) = 0.12655E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2628
  1.2628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457859
  -Hartree energ DENC   =       -28.38034657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681145
  PAW double counting   =        26.93711581      -26.99667798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959849
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443076 eV

  energy without entropy =       -6.72443076  energy(sigma->0) =       -6.72443076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1042: real time      0.1042
    MIXING:  cpu time      0.1204: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.3956: real time      0.3957

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5654641E-05  (-0.3078451E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.22052E-04    rms(broyden)= 0.22051E-04
  rms(prec ) = 0.97879E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7245
  1.1119  4.3371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457859
  -Hartree energ DENC   =       -28.38045587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682096
  PAW double counting   =        26.93730316      -26.99686627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950341
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443642 eV

  energy without entropy =       -6.72443642  energy(sigma->0) =       -6.72443642


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.3968: real time      0.3970

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1279933E-04  (-0.5184064E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.12808E-04    rms(broyden)= 0.12807E-04
  rms(prec ) = 0.16683E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5464
  7.8195  1.0112  1.8085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457859
  -Hartree energ DENC   =       -28.38062810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683071
  PAW double counting   =        26.93750822      -26.99707246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935259
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444922 eV

  energy without entropy =       -6.72444922  energy(sigma->0) =       -6.72444922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1699: real time      0.1700

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2267429E-06  (-0.2755201E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457859
  -Hartree energ DENC   =       -28.38051663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681475
  PAW double counting   =        26.93724572      -26.99680884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944946
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444944 eV

  energy without entropy =       -6.72444944  energy(sigma->0) =       -6.72444944


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3659     alpha+bet : -0.0552

 val. band max:      -10.5547247319   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1601987122   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3945260197
 Fermi energy:       -10.4751528291

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1602      0.00000
      3       0.5266      0.00000
      4       0.9775      0.00000
      5       0.9883      0.00000
      6       1.3478      0.00000
      7       1.3812      0.00000
      8       1.4049      0.00000
      9       1.9718      0.00000
     10       2.2849      0.00000
     11       2.2943      0.00000
     12       2.7242      0.00000
     13       2.7339      0.00000
     14       2.7683      0.00000
     15       2.8534      0.00000
     16       2.8940      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007   0.009  -0.002
 -4.041  -6.881  -0.014   0.017  -0.004
 -0.007  -0.014  -0.327  -0.012   0.003
  0.009   0.017  -0.012  -0.321  -0.003
 -0.002  -0.004   0.003  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.264  -0.333   0.072
 -0.392   0.052  -0.035   0.044  -0.009
  0.264  -0.035   0.023  -0.030   0.006
 -0.333   0.044  -0.030   0.037  -0.008
  0.072  -0.009   0.006  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1352
    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      0.0158: real time      0.0158
    MIXING:  cpu time      0.1202: 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      -2.16229     5.01556     9.56131     2.09119    -9.71971    -2.63421
  Hartree     8.81533     9.54994    10.01517     0.21040    -0.97789    -0.26503
  E(xc)      -6.11389    -6.03919    -5.99188     0.02185    -0.10156    -0.02752
  Local     -16.53194   -21.18192   -24.12668    -1.34735     6.26228     1.69720
  n-local    -5.70658    -6.09931    -6.34792    -0.11486     0.53383     0.14469
  augment     0.29881     0.26467     0.24310    -0.00996     0.04629     0.01255
  Kinetic    21.40169    18.98383    17.45263    -0.70715     3.28686     0.89078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01088     0.50334     0.81548     0.14413    -0.66989    -0.18154
  in kB       0.01743     0.80644     1.30654     0.23092    -1.07328    -0.29086
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.021       0.851       1.340       0.243      -1.034      -0.280

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.357E+01 0.132E+02 -.166E+02   -.488E+01 -.180E+02 0.227E+02   0.965E+00 0.356E+01 -.448E+01   0.201E-05 0.710E-05 -.785E-05
   -.357E+01 -.132E+02 0.166E+02   0.488E+01 0.180E+02 -.227E+02   -.965E+00 -.356E+01 0.448E+01   -.204E-05 -.700E-05 0.791E-05
 -----------------------------------------------------------------------------------------------
   0.471E-07 -.840E-07 -.108E-06   0.000E+00 0.000E+00 0.000E+00   0.185E-07 -.460E-08 0.105E-08   -.287E-07 0.100E-06 0.636E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94184      4.78541      5.27031        -0.338007     -1.247405      1.571252
      5.05816      5.21459      4.72969         0.338007      1.247405     -1.571252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444944 eV

  energy  without entropy=       -6.72444944  energy(sigma->0) =       -6.72444944
 d Force =-0.7430075E-06[ 0.357E-03,-0.358E-03]  d Energy =-0.8663316E-06 0.123E-06
 d Force =-0.2658065E-05[ 0.515E-02,-0.516E-02]  d Ewald  =-0.2658343E-05 0.278E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.025589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.95 K)
  nose potential ES     =        -0.001349
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.5210: real time      2.5241


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    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      0.1044: real time      0.1044
    MIXING:  cpu time      0.1274: real time      0.1274
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4288

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4777179E-05  (-0.1218246E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448705 magnetization 

 Broyden mixing:
  rms(total) = 0.27131E-04    rms(broyden)= 0.26976E-04
  rms(prec ) = 0.58349E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458172
  -Hartree energ DENC   =       -28.38053425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681851
  PAW double counting   =        26.93433628      -26.99389890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943423
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444444 eV

  energy without entropy =       -6.72444444  energy(sigma->0) =       -6.72444444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0646
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1871: real time      0.1872

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8650823E-06  (-0.8341380E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458172
  -Hartree energ DENC   =       -28.38031047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678560
  PAW double counting   =        26.93393752      -26.99349909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962702
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444530 eV

  energy without entropy =       -6.72444530  energy(sigma->0) =       -6.72444530


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3764     alpha+bet : -0.0552

 val. band max:      -10.5548135077   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703360558   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3844774519
 Fermi energy:       -10.4753616796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1703      0.00000
      3       0.5248      0.00000
      4       0.9730      0.00000
      5       0.9872      0.00000
      6       1.3455      0.00000
      7       1.3570      0.00000
      8       1.3952      0.00000
      9       1.9643      0.00000
     10       2.2634      0.00000
     11       2.2790      0.00000
     12       2.7183      0.00000
     13       2.7306      0.00000
     14       2.7636      0.00000
     15       2.8523      0.00000
     16       2.8737      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.007   0.009  -0.002
 -4.041  -6.881  -0.013   0.017  -0.004
 -0.007  -0.013  -0.327  -0.012   0.002
  0.009   0.017  -0.012  -0.321  -0.003
 -0.002  -0.004   0.002  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.257  -0.339   0.070
 -0.392   0.052  -0.034   0.045  -0.009
  0.257  -0.034   0.022  -0.029   0.006
 -0.339   0.045  -0.029   0.039  -0.008
  0.070  -0.009   0.006  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1511: real time      0.1511
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1180: real time      0.1180
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.19375     4.59435    10.01398     1.97654    -9.62423    -2.60707
  Hartree     8.81214     9.50685    10.06154     0.19886    -0.96828    -0.26230
  E(xc)      -6.11418    -6.04354    -5.98714     0.02065    -0.10056    -0.02724
  Local     -16.51158   -20.90908   -24.41998    -1.27348     6.20078     1.67972
  n-local    -5.70487    -6.07629    -6.37270    -0.10856     0.52859     0.14320
  augment     0.29896     0.26667     0.24095    -0.00942     0.04583     0.01242
  Kinetic    21.41237    19.12581    17.30020    -0.66838     3.25459     0.88161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00883     0.47453     0.84659     0.13621    -0.66328    -0.17966
  in kB       0.01415     0.76028     1.35639     0.21824    -1.06269    -0.28785
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.018       0.807       1.389       0.231      -1.024      -0.277

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.347E+01 0.128E+02 -.169E+02   -.474E+01 -.175E+02 0.231E+02   0.938E+00 0.346E+01 -.457E+01   -.645E-05 -.196E-04 0.518E-04
   -.347E+01 -.128E+02 0.169E+02   0.474E+01 0.175E+02 -.231E+02   -.938E+00 -.346E+01 0.457E+01   0.695E-05 0.198E-04 -.520E-04
 -----------------------------------------------------------------------------------------------
   -.474E-06 -.302E-06 0.316E-06   0.000E+00 0.000E+00 0.000E+00   -.142E-06 -.531E-07 0.430E-07   0.500E-06 0.211E-06 -.125E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94347      4.79133      5.27525        -0.328539     -1.212932      1.599902
      5.05653      5.20867      4.72475         0.328539      1.212932     -1.599902
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444530 eV

  energy  without entropy=       -6.72444530  energy(sigma->0) =       -6.72444530
 d Force =-0.1577466E-06[ 0.361E-03,-0.361E-03]  d Energy =-0.4138840E-05 0.398E-05
 d Force =-0.3131655E-05[ 0.519E-02,-0.520E-02]  d Ewald  =-0.3132059E-05 0.404E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1527: real time      0.1527


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.025793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.32 K)
  nose potential ES     =        -0.001555
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0723: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3614: real time      1.3634


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0749
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4147: real time      0.4148

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1049256E-04  (-0.1090530E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448723 magnetization 

 Broyden mixing:
  rms(total) = 0.39906E-04    rms(broyden)= 0.39786E-04
  rms(prec ) = 0.12009E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458531
  -Hartree energ DENC   =       -28.38027652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678782
  PAW double counting   =        26.93109913      -26.99066086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965526
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443395 eV

  energy without entropy =       -6.72443395  energy(sigma->0) =       -6.72443395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1147: real time      0.1147
    MIXING:  cpu time      0.1188: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.3964: real time      0.3966

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2438142E-05  (-0.3710219E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.25747E-04    rms(broyden)= 0.25737E-04
  rms(prec ) = 0.10136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3593
  1.3593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458531
  -Hartree energ DENC   =       -28.38048165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681707
  PAW double counting   =        26.93155110      -26.99111396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948068
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443639 eV

  energy without entropy =       -6.72443639  energy(sigma->0) =       -6.72443639


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4011: real time      0.4012

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4831203E-05  (-0.3934883E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.16409E-04    rms(broyden)= 0.16408E-04
  rms(prec ) = 0.71807E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1810
  1.0848  3.2772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458531
  -Hartree energ DENC   =       -28.38053672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682281
  PAW double counting   =        26.93162921      -26.99119246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943579
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444122 eV

  energy without entropy =       -6.72444122  energy(sigma->0) =       -6.72444122


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0656: 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      0.1110: real time      0.1110
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4005: real time      0.4008

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7468977E-05  (-0.2915290E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.13332E-04    rms(broyden)= 0.13332E-04
  rms(prec ) = 0.18948E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0898
  5.8923  1.0459  2.3312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458531
  -Hartree energ DENC   =       -28.38054860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682209
  PAW double counting   =        26.93167302      -26.99123637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943057
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444869 eV

  energy without entropy =       -6.72444869  energy(sigma->0) =       -6.72444869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1711: real time      0.1712

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5297675E-06  (-0.1058464E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458531
  -Hartree energ DENC   =       -28.38046651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680931
  PAW double counting   =        26.93161926      -26.99118219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950082
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444922 eV

  energy without entropy =       -6.72444922  energy(sigma->0) =       -6.72444922


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3706     alpha+bet : -0.0552

 val. band max:      -10.5547504105   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654590818   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892913287
 Fermi energy:       -10.4753189255

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1655      0.00000
      3       0.5262      0.00000
      4       0.9755      0.00000
      5       0.9826      0.00000
      6       1.3527      0.00000
      7       1.3813      0.00000
      8       1.3846      0.00000
      9       1.9791      0.00000
     10       2.2801      0.00000
     11       2.2976      0.00000
     12       2.7207      0.00000
     13       2.7397      0.00000
     14       2.7590      0.00000
     15       2.8439      0.00000
     16       2.8703      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006   0.009  -0.002
 -4.041  -6.881  -0.013   0.018  -0.003
 -0.006  -0.013  -0.328  -0.011   0.002
  0.009   0.018  -0.011  -0.320  -0.003
 -0.002  -0.003   0.002  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.249  -0.345   0.068
 -0.392   0.052  -0.033   0.046  -0.009
  0.249  -0.033   0.021  -0.029   0.006
 -0.345   0.046  -0.029   0.040  -0.008
  0.068  -0.009   0.006  -0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1232: real time      0.1232
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.22496     4.17604    10.46350     1.86272    -9.50878    -2.57448
  Hartree     8.80892     9.46403    10.10752     0.18741    -0.95666    -0.25902
  E(xc)      -6.11453    -6.04792    -5.98248     0.01946    -0.09936    -0.02690
  Local     -16.49134   -20.63808   -24.71115    -1.20015     6.12639     1.65872
  n-local    -5.70314    -6.05340    -6.39727    -0.10231     0.52226     0.14141
  augment     0.29909     0.26868     0.23883    -0.00888     0.04528     0.01226
  Kinetic    21.42283    19.26664    17.14876    -0.62989     3.21554     0.87058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00661     0.44573     0.87744     0.12837    -0.65534    -0.17743
  in kB       0.01059     0.71415     1.40582     0.20567    -1.04997    -0.28427
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.014       0.763       1.437       0.219      -1.011      -0.274

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.337E+01 0.125E+02 -.172E+02   -.460E+01 -.170E+02 0.235E+02   0.910E+00 0.336E+01 -.465E+01   -.439E-06 -.952E-06 -.801E-06
   -.337E+01 -.125E+02 0.172E+02   0.460E+01 0.170E+02 -.235E+02   -.910E+00 -.336E+01 0.465E+01   0.446E-06 0.930E-06 0.863E-06
 -----------------------------------------------------------------------------------------------
   -.789E-08 0.886E-07 -.514E-07   0.000E+00 0.000E+00 0.000E+00   -.771E-08 0.251E-07 -.490E-08   0.752E-08 -.223E-07 0.615E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94514      4.79737      5.28006        -0.318870     -1.177822      1.627916
      5.05486      5.20263      4.71994         0.318870      1.177822     -1.627916
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444922 eV

  energy  without entropy=       -6.72444922  energy(sigma->0) =       -6.72444922
 d Force = 0.2838498E-06[ 0.363E-03,-0.363E-03]  d Energy = 0.3910449E-05-0.363E-05
 d Force =-0.3590237E-05[ 0.523E-02,-0.524E-02]  d Ewald  =-0.3590763E-05 0.525E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.026001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.73 K)
  nose potential ES     =        -0.001762
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0820: real time      0.0820
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.5159: real time      2.5182


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1125
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4298: real time      0.4300

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1743730E-04  (-0.4687268E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448723 magnetization 

 Broyden mixing:
  rms(total) = 0.28688E-04    rms(broyden)= 0.28589E-04
  rms(prec ) = 0.11664E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458934
  -Hartree energ DENC   =       -28.38068743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686536
  PAW double counting   =        26.92991267      -26.98947774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10931988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443125 eV

  energy without entropy =       -6.72443125  energy(sigma->0) =       -6.72443125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.3999: real time      0.4000

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3286942E-05  (-0.2737522E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.29701E-04    rms(broyden)= 0.29695E-04
  rms(prec ) = 0.10464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0438
  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458934
  -Hartree energ DENC   =       -28.38070335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686315
  PAW double counting   =        26.92982546      -26.98939032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10930525
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443454 eV

  energy without entropy =       -6.72443454  energy(sigma->0) =       -6.72443454


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1127: real time      0.1127
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.3969: real time      0.3970

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6918521E-05  (-0.6511641E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.16325E-04    rms(broyden)= 0.16324E-04
  rms(prec ) = 0.67851E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8815
  0.7767  4.9863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458934
  -Hartree energ DENC   =       -28.38038854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680667
  PAW double counting   =        26.92896302      -26.98852558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957279
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444145 eV

  energy without entropy =       -6.72444145  energy(sigma->0) =       -6.72444145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0561
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1090
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4004: real time      0.4007

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7247504E-05  (-0.3462692E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.30609E-04    rms(broyden)= 0.30608E-04
  rms(prec ) = 0.42270E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5410
  7.1529  1.0107  2.4594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458934
  -Hartree energ DENC   =       -28.38004847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674396
  PAW double counting   =        26.92804685      -26.98760703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10985978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444870 eV

  energy without entropy =       -6.72444870  energy(sigma->0) =       -6.72444870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1706: real time      0.1707

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8154405E-06  (-0.2503828E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458934
  -Hartree energ DENC   =       -28.38070307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684207
  PAW double counting   =        26.92968985      -26.98925487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929927
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444952 eV

  energy without entropy =       -6.72444952  energy(sigma->0) =       -6.72444952


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3674     alpha+bet : -0.0552

 val. band max:      -10.5546496368   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1613520541   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3932975828
 Fermi energy:       -10.4750659553

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1614      0.00000
      3       0.5268      0.00000
      4       0.9765      0.00000
      5       0.9882      0.00000
      6       1.3404      0.00000
      7       1.3812      0.00000
      8       1.4070      0.00000
      9       1.9676      0.00000
     10       2.2840      0.00000
     11       2.2931      0.00000
     12       2.7244      0.00000
     13       2.7324      0.00000
     14       2.7684      0.00000
     15       2.8469      0.00000
     16       2.8961      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006   0.009  -0.002
 -4.041  -6.881  -0.012   0.018  -0.003
 -0.006  -0.012  -0.328  -0.011   0.002
  0.009   0.018  -0.011  -0.320  -0.003
 -0.002  -0.003   0.002  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.242  -0.350   0.065
 -0.392   0.052  -0.032   0.046  -0.009
  0.242  -0.032   0.020  -0.029   0.005
 -0.350   0.046  -0.029   0.041  -0.008
  0.065  -0.009   0.005  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1276: real time      0.1276
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1194: 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      -2.25586     3.76156    10.90889     1.74999    -9.37338    -2.53643
  Hartree     8.80573     9.42158    10.15307     0.17607    -0.94304    -0.25519
  E(xc)      -6.11490    -6.05227    -5.97789     0.01829    -0.09794    -0.02650
  Local     -16.47130   -20.36954   -24.99963    -1.12751     6.03913     1.63420
  n-local    -5.70143    -6.03071    -6.42162    -0.09612     0.51482     0.13932
  augment     0.29923     0.27067     0.23673    -0.00834     0.04464     0.01208
  Kinetic    21.43315    19.40617    16.99865    -0.59176     3.16975     0.85771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00436     0.41720     0.90795     0.12062    -0.64602    -0.17481
  in kB       0.00699     0.66843     1.45470     0.19325    -1.03504    -0.28008
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.011       0.719       1.484       0.207      -0.997      -0.269

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.327E+01 0.121E+02 -.175E+02   -.446E+01 -.165E+02 0.239E+02   0.882E+00 0.326E+01 -.472E+01   0.963E-05 0.349E-04 -.502E-04
   -.327E+01 -.121E+02 0.175E+02   0.446E+01 0.165E+02 -.239E+02   -.882E+00 -.326E+01 0.472E+01   -.980E-05 -.348E-04 0.501E-04
 -----------------------------------------------------------------------------------------------
   0.123E-06 -.150E-06 0.160E-06   0.000E+00 0.000E+00 0.000E+00   0.568E-07 -.287E-07 0.279E-07   -.170E-06 0.737E-07 -.142E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94684      4.80355      5.28474        -0.308980     -1.141985      1.655244
      5.05316      5.19645      4.71526         0.308980      1.141985     -1.655244
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444952 eV

  energy  without entropy=       -6.72444952  energy(sigma->0) =       -6.72444952
 d Force = 0.3852623E-06[ 0.367E-03,-0.366E-03]  d Energy = 0.3013406E-06 0.839E-07
 d Force =-0.4029415E-05[ 0.528E-02,-0.528E-02]  d Ewald  =-0.4030061E-05 0.646E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1540: 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  =        -6.724450  see above
  kinetic energy EKIN   =         0.026208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.12 K)
  nose potential ES     =        -0.001966
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.5275: real time      2.5298


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1121
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4287: real time      0.4290

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4229495E-05  (-0.1315211E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448704 magnetization 

 Broyden mixing:
  rms(total) = 0.48914E-04    rms(broyden)= 0.48825E-04
  rms(prec ) = 0.75899E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459379
  -Hartree energ DENC   =       -28.38085907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686327
  PAW double counting   =        26.92784725      -26.98741324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10916291
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444447 eV

  energy without entropy =       -6.72444447  energy(sigma->0) =       -6.72444447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1097: real time      0.1097
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4089

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1326830E-05  (-0.6843756E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.12952E-04    rms(broyden)= 0.12929E-04
  rms(prec ) = 0.40061E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0476
  1.0476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459379
  -Hartree energ DENC   =       -28.38051240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681243
  PAW double counting   =        26.92707987      -26.98664338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444580 eV

  energy without entropy =       -6.72444580  energy(sigma->0) =       -6.72444580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0661: 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      0.1039: real time      0.1040
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.3898: real time      0.3899

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1073855E-05  (-0.5017853E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.98619E-05    rms(broyden)= 0.98604E-05
  rms(prec ) = 0.32856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9970
  1.0250  2.9689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459379
  -Hartree energ DENC   =       -28.38051038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681241
  PAW double counting   =        26.92709917      -26.98666247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946582
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444687 eV

  energy without entropy =       -6.72444687  energy(sigma->0) =       -6.72444687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4059: real time      0.4059

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3088363E-05  (-0.8016801E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.38714E-05    rms(broyden)= 0.38711E-05
  rms(prec ) = 0.87448E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2813
  4.4699  1.0029  1.3712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459379
  -Hartree energ DENC   =       -28.38050473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681352
  PAW double counting   =        26.92714077      -26.98670367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444996 eV

  energy without entropy =       -6.72444996  energy(sigma->0) =       -6.72444996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1601850E-06  (-0.4248761E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459379
  -Hartree energ DENC   =       -28.38049527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681245
  PAW double counting   =        26.92716395      -26.98672702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445012 eV

  energy without entropy =       -6.72445012  energy(sigma->0) =       -6.72445012


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3688     alpha+bet : -0.0552

 val. band max:      -10.5547422204   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639588767   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3907833436
 Fermi energy:       -10.4753142815

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1640      0.00000
      3       0.5262      0.00000
      4       0.9776      0.00000
      5       0.9823      0.00000
      6       1.3653      0.00000
      7       1.3755      0.00000
      8       1.3842      0.00000
      9       1.9805      0.00000
     10       2.2831      0.00000
     11       2.2951      0.00000
     12       2.7235      0.00000
     13       2.7368      0.00000
     14       2.7611      0.00000
     15       2.8528      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
 -2.344  -4.041  -0.006   0.009  -0.002
 -4.041  -6.881  -0.012   0.018  -0.003
 -0.006  -0.012  -0.329  -0.011   0.002
  0.009   0.018  -0.011  -0.319  -0.003
 -0.002  -0.003   0.002  -0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.234  -0.356   0.063
 -0.392   0.052  -0.031   0.047  -0.008
  0.234  -0.031   0.018  -0.028   0.005
 -0.356   0.047  -0.028   0.043  -0.008
  0.063  -0.008   0.005  -0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1225: real time      0.1226
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1109: real time      0.1109
    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      -2.28639     3.35185    11.34913     1.63860    -9.21807    -2.49293
  Hartree     8.80264     9.37968    10.19816     0.16486    -0.92742    -0.25081
  E(xc)      -6.11518    -6.05650    -5.97327     0.01712    -0.09632    -0.02605
  Local     -16.45155   -20.10416   -25.28487    -1.05575     5.93909     1.60618
  n-local    -5.69978    -6.00832    -6.44572    -0.09000     0.50630     0.13693
  augment     0.29936     0.27263     0.23465    -0.00781     0.04390     0.01187
  Kinetic    21.44352    19.54427    16.85043    -0.55410     3.11723     0.84301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00238     0.38918     0.93826     0.11293    -0.63529    -0.17180
  in kB       0.00381     0.62353     1.50326     0.18094    -1.01784    -0.27525
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.008       0.676       1.531       0.195      -0.980      -0.265

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.316E+01 0.117E+02 -.178E+02   -.431E+01 -.159E+02 0.243E+02   0.853E+00 0.315E+01 -.480E+01   0.258E-06 0.159E-05 -.181E-05
   -.316E+01 -.117E+02 0.178E+02   0.431E+01 0.159E+02 -.243E+02   -.853E+00 -.315E+01 0.480E+01   -.167E-06 -.165E-05 0.190E-05
 -----------------------------------------------------------------------------------------------
   -.142E-06 0.188E-06 -.156E-06   0.000E+00 0.000E+00 0.000E+00   -.659E-07 0.305E-07 -.302E-07   0.904E-07 -.534E-07 0.814E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94857      4.80984      5.28930        -0.298875     -1.105367      1.681699
      5.05143      5.19016      4.71070         0.298875      1.105367     -1.681699
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445012 eV

  energy  without entropy=       -6.72445012  energy(sigma->0) =       -6.72445012
 d Force = 0.2895713E-06[ 0.369E-03,-0.369E-03]  d Energy = 0.6042984E-06-0.315E-06
 d Force =-0.4444768E-05[ 0.532E-02,-0.533E-02]  d Ewald  =-0.4445534E-05 0.766E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.026410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.47 K)
  nose potential ES     =        -0.002165
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.5180: real time      2.5204


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.1185: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3609002E-05  (-0.9775892E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448727 magnetization 

 Broyden mixing:
  rms(total) = 0.44089E-04    rms(broyden)= 0.44002E-04
  rms(prec ) = 0.62652E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459862
  -Hartree energ DENC   =       -28.38001230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674807
  PAW double counting   =        26.92479714      -26.98435716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10990715
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444635 eV

  energy without entropy =       -6.72444635  energy(sigma->0) =       -6.72444635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9233362E-06  (-0.3218373E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459862
  -Hartree energ DENC   =       -28.38032052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679222
  PAW double counting   =        26.92551696      -26.98507920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964178
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444728 eV

  energy without entropy =       -6.72444728  energy(sigma->0) =       -6.72444728


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3834     alpha+bet : -0.0552

 val. band max:      -10.5548208890   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769908553   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3778300337
 Fermi energy:       -10.4754680197

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1770      0.00000
      3       0.5254      0.00000
      4       0.9669      0.00000
      5       0.9812      0.00000
      6       1.3229      0.00000
      7       1.3707      0.00000
      8       1.3806      0.00000
      9       1.9680      0.00000
     10       2.2610      0.00000
     11       2.2878      0.00000
     12       2.7113      0.00000
     13       2.7390      0.00000
     14       2.7519      0.00000
     15       2.8120      0.00000
     16       2.8569      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006   0.009  -0.002
 -4.041  -6.881  -0.012   0.019  -0.003
 -0.006  -0.012  -0.329  -0.011   0.002
  0.009   0.019  -0.011  -0.319  -0.003
 -0.002  -0.003   0.002  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.226  -0.361   0.061
 -0.392   0.052  -0.030   0.048  -0.008
  0.226  -0.030   0.017  -0.028   0.005
 -0.361   0.048  -0.028   0.044  -0.007
  0.061  -0.008   0.005  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1217: real time      0.1218
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1210: real time      0.1210
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31645     2.94789    11.78316     1.52882    -9.04298    -2.44403
  Hartree     8.79959     9.33837    10.24261     0.15382    -0.90980    -0.24589
  E(xc)      -6.11547    -6.06068    -5.96873     0.01597    -0.09449    -0.02554
  Local     -16.43208   -19.84251   -25.56608    -0.98502     5.82630     1.57468
  n-local    -5.69815    -5.98625    -6.46949    -0.08397     0.49669     0.13425
  augment     0.29950     0.27455     0.23262    -0.00728     0.04307     0.01164
  Kinetic    21.45374    19.68041    16.70432    -0.51698     3.05804     0.82648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00042     0.36153     0.96815     0.10536    -0.62318    -0.16841
  in kB       0.00068     0.57924     1.55115     0.16880    -0.99844    -0.26983
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.005       0.634       1.577       0.184      -0.961      -0.259

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.305E+01 0.113E+02 -.180E+02   -.416E+01 -.154E+02 0.246E+02   0.824E+00 0.305E+01 -.487E+01   -.589E-05 -.204E-04 0.349E-04
   -.305E+01 -.113E+02 0.180E+02   0.416E+01 0.154E+02 -.246E+02   -.824E+00 -.305E+01 0.487E+01   0.678E-05 0.195E-04 -.350E-04
 -----------------------------------------------------------------------------------------------
   -.889E-06 -.113E-06 -.657E-06   0.000E+00 0.000E+00 0.000E+00   -.273E-06 -.433E-07 -.140E-06   0.891E-06 -.844E-06 -.129E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95034      4.81627      5.29373        -0.288586     -1.068022      1.707358
      5.04966      5.18373      4.70627         0.288585      1.068021     -1.707359
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444728 eV

  energy  without entropy=       -6.72444728  energy(sigma->0) =       -6.72444728
 d Force =-0.4823309E-07[ 0.372E-03,-0.372E-03]  d Energy =-0.2845851E-05 0.280E-05
 d Force =-0.4831759E-05[ 0.536E-02,-0.537E-02]  d Ewald  =-0.4832638E-05 0.879E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1537: real time      0.1537


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.026604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.72 K)
  nose potential ES     =        -0.002354
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 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=-1.011
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.2940: real time      1.2958


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0742
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1016: real time      0.1016
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4125: real time      0.4126

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3472080E-05  (-0.6483838E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448724 magnetization 

 Broyden mixing:
  rms(total) = 0.19851E-04    rms(broyden)= 0.19586E-04
  rms(prec ) = 0.49765E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460381
  -Hartree energ DENC   =       -28.38044845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681743
  PAW double counting   =        26.92513634      -26.98469995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953848
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444288 eV

  energy without entropy =       -6.72444288  energy(sigma->0) =       -6.72444288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1068: real time      0.1068
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4077: real time      0.4078

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1548430E-05  (-0.9162470E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.14879E-04    rms(broyden)= 0.14859E-04
  rms(prec ) = 0.41376E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  0.7543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460381
  -Hartree energ DENC   =       -28.38053176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682715
  PAW double counting   =        26.92523490      -26.98479900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444443 eV

  energy without entropy =       -6.72444443  energy(sigma->0) =       -6.72444443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1068
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4071: real time      0.4073

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1483088E-05  (-0.2033254E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10188E-04    rms(broyden)= 0.10186E-04
  rms(prec ) = 0.32662E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0490
  0.9686  3.1294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460381
  -Hartree energ DENC   =       -28.38048482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681775
  PAW double counting   =        26.92510073      -26.98466442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950539
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444591 eV

  energy without entropy =       -6.72444591  energy(sigma->0) =       -6.72444591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0497: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.1237: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.3977: real time      0.3980

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3301770E-05  (-0.3269626E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.89233E-05    rms(broyden)= 0.89231E-05
  rms(prec ) = 0.13255E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5740
  4.4285  1.0490  2.2446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460381
  -Hartree energ DENC   =       -28.38037627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679473
  PAW double counting   =        26.92478544      -26.98434811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959524
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444921 eV

  energy without entropy =       -6.72444921  energy(sigma->0) =       -6.72444921


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1788: real time      0.1789

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2458725E-06  (-0.3512071E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460381
  -Hartree energ DENC   =       -28.38051343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681427
  PAW double counting   =        26.92506987      -26.98463355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947686
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444946 eV

  energy without entropy =       -6.72444946  energy(sigma->0) =       -6.72444946


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3625     alpha+bet : -0.0552

 val. band max:      -10.5547384278   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1578163792   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3969220485
 Fermi energy:       -10.4752026583

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1578      0.00000
      3       0.5275      0.00000
      4       0.9784      0.00000
      5       0.9864      0.00000
      6       1.3645      0.00000
      7       1.3809      0.00000
      8       1.4014      0.00000
      9       1.9817      0.00000
     10       2.2873      0.00000
     11       2.2948      0.00000
     12       2.7270      0.00000
     13       2.7361      0.00000
     14       2.7659      0.00000
     15       2.8757      0.00000
     16       2.8879      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.006   0.009  -0.002
 -4.041  -6.881  -0.011   0.019  -0.003
 -0.006  -0.011  -0.330  -0.011   0.002
  0.009   0.019  -0.011  -0.318  -0.003
 -0.002  -0.003   0.002  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.218  -0.367   0.059
 -0.392   0.052  -0.029   0.048  -0.008
  0.218  -0.029   0.016  -0.027   0.004
 -0.367   0.048  -0.027   0.045  -0.007
  0.059  -0.008   0.004  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1216: real time      0.1216
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1216: real time      0.1217
    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      -2.34599     2.55071    12.20989     1.42092    -8.84829    -2.38977
  Hartree     8.79653     9.29768    10.28625     0.14296    -0.89021    -0.24043
  E(xc)      -6.11580    -6.06484    -5.96431     0.01485    -0.09246    -0.02497
  Local     -16.41292   -19.58517   -25.84248    -0.91550     5.70085     1.53971
  n-local    -5.69651    -5.96450    -6.49281    -0.07804     0.48600     0.13127
  augment     0.29963     0.27642     0.23062    -0.00677     0.04214     0.01138
  Kinetic    21.46359    19.81412    16.56048    -0.48049     2.99219     0.80812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00173     0.33416     0.99739     0.09794    -0.60979    -0.16468
  in kB      -0.00278     0.53538     1.59800     0.15692    -0.97699    -0.26385
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.002       0.592       1.622       0.173      -0.940      -0.254

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.294E+01 0.109E+02 -.183E+02   -.401E+01 -.149E+02 0.250E+02   0.794E+00 0.294E+01 -.494E+01   0.157E-05 0.591E-05 -.769E-05
   -.294E+01 -.109E+02 0.183E+02   0.401E+01 0.149E+02 -.250E+02   -.794E+00 -.294E+01 0.494E+01   -.115E-05 -.496E-05 0.624E-05
 -----------------------------------------------------------------------------------------------
   -.382E-06 -.102E-05 0.140E-05   0.000E+00 0.000E+00 0.000E+00   -.665E-07 -.109E-06 0.125E-06   0.424E-06 0.940E-06 -.145E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95214      4.82281      5.29801        -0.278147     -1.030084      1.732360
      5.04786      5.17719      4.70199         0.278147      1.030084     -1.732360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444946 eV

  energy  without entropy=       -6.72444946  energy(sigma->0) =       -6.72444946
 d Force =-0.4606137E-06[ 0.374E-03,-0.375E-03]  d Energy = 0.2183744E-05-0.264E-05
 d Force =-0.5185902E-05[ 0.539E-02,-0.541E-02]  d Ewald  =-0.5186884E-05 0.982E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1526: real time      0.1527


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.026786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.83 K)
  nose potential ES     =        -0.002531
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      2.5387: real time      2.5412


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    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      0.1062: real time      0.1062
    MIXING:  cpu time      0.1218: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4259: real time      0.4260

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8275399E-05  (-0.1043774E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448706 magnetization 

 Broyden mixing:
  rms(total) = 0.38376E-04    rms(broyden)= 0.38294E-04
  rms(prec ) = 0.73531E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460931
  -Hartree energ DENC   =       -28.38077739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685204
  PAW double counting   =        26.92515635      -26.98472136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10924632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444094 eV

  energy without entropy =       -6.72444094  energy(sigma->0) =       -6.72444094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.3940: real time      0.3942

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1898126E-05  (-0.1836860E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14653E-04    rms(broyden)= 0.14637E-04
  rms(prec ) = 0.49334E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9877
  0.9877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460931
  -Hartree energ DENC   =       -28.38050573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681184
  PAW double counting   =        26.92458124      -26.98414449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948143
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444284 eV

  energy without entropy =       -6.72444284  energy(sigma->0) =       -6.72444284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1032: real time      0.1032
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4034: real time      0.4035

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1526828E-05  (-0.4145555E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11690E-04    rms(broyden)= 0.11689E-04
  rms(prec ) = 0.40085E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5267
  1.0239  4.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460931
  -Hartree energ DENC   =       -28.38051155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681261
  PAW double counting   =        26.92464270      -26.98420595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947792
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444436 eV

  energy without entropy =       -6.72444436  energy(sigma->0) =       -6.72444436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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      0.1157: real time      0.1157
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4069: real time      0.4072

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4061979E-05  (-0.8137601E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.23785E-05    rms(broyden)= 0.23782E-05
  rms(prec ) = 0.79190E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5765
  5.6076  1.0609  1.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460931
  -Hartree energ DENC   =       -28.38052936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681662
  PAW double counting   =        26.92481592      -26.98437938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444842 eV

  energy without entropy =       -6.72444842  energy(sigma->0) =       -6.72444842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1782: real time      0.1782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1153246E-06  (-0.6977530E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460931
  -Hartree energ DENC   =       -28.38050864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681372
  PAW double counting   =        26.92479009      -26.98435352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948593
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444854 eV

  energy without entropy =       -6.72444854  energy(sigma->0) =       -6.72444854


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3664     alpha+bet : -0.0552

 val. band max:      -10.5547429646   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1617773178   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3929656468
 Fermi energy:       -10.4752510145

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1618      0.00000
      3       0.5277      0.00000
      4       0.9779      0.00000
      5       0.9821      0.00000
      6       1.3634      0.00000
      7       1.3782      0.00000
      8       1.3929      0.00000
      9       1.9746      0.00000
     10       2.2933      0.00000
     11       2.3000      0.00000
     12       2.7247      0.00000
     13       2.7371      0.00000
     14       2.7623      0.00000
     15       2.8540      0.00000
     16       2.8805      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005   0.010  -0.001
 -4.041  -6.881  -0.011   0.019  -0.003
 -0.005  -0.011  -0.330  -0.010   0.002
  0.010   0.019  -0.010  -0.318  -0.003
 -0.001  -0.003   0.002  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.210  -0.372   0.057
 -0.392   0.052  -0.028   0.049  -0.007
  0.210  -0.028   0.015  -0.026   0.004
 -0.372   0.049  -0.026   0.047  -0.007
  0.057  -0.007   0.004  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1274: real time      0.1275
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1115
    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      -2.37493     2.16131    12.62822     1.31519    -8.63429    -2.33023
  Hartree     8.79357     9.25784    10.32906     0.13233    -0.86868    -0.23444
  E(xc)      -6.11610    -6.06889    -5.95996     0.01374    -0.09022    -0.02435
  Local     -16.39418   -19.33292   -26.11348    -0.84737     5.56298     1.50135
  n-local    -5.69493    -5.94321    -6.51569    -0.07223     0.47425     0.12800
  augment     0.29976     0.27825     0.22866    -0.00626     0.04111     0.01110
  Kinetic    21.47335    19.94528    16.41959    -0.44473     2.91982     0.78799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00371     0.30741     1.02615     0.09066    -0.59503    -0.16058
  in kB      -0.00595     0.49252     1.64407     0.14525    -0.95335    -0.25728
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.001       0.551       1.667       0.161      -0.917      -0.247

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.283E+01 0.105E+02 -.186E+02   -.386E+01 -.143E+02 0.253E+02   0.763E+00 0.283E+01 -.501E+01   0.769E-06 0.168E-05 -.684E-05
   -.283E+01 -.105E+02 0.186E+02   0.386E+01 0.143E+02 -.253E+02   -.763E+00 -.283E+01 0.501E+01   -.752E-06 -.208E-05 0.742E-05
 -----------------------------------------------------------------------------------------------
   0.204E-07 0.535E-06 -.771E-06   0.000E+00 0.000E+00 0.000E+00   -.585E-07 0.140E-06 -.144E-06   0.167E-07 -.400E-06 0.583E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95398      4.82946      5.30216        -0.267509     -0.991388      1.756446
      5.04602      5.17054      4.69784         0.267509      0.991388     -1.756446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444854 eV

  energy  without entropy=       -6.72444854  energy(sigma->0) =       -6.72444854
 d Force =-0.7415042E-06[ 0.376E-03,-0.378E-03]  d Energy =-0.9190144E-06 0.178E-06
 d Force =-0.5502845E-05[ 0.543E-02,-0.544E-02]  d Ewald  =-0.5503926E-05 0.108E-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  =        -6.724449  see above
  kinetic energy EKIN   =         0.026953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.77 K)
  nose potential ES     =        -0.002692
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0725: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      2.5367: real time      2.5392


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.1206: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4229: real time      0.4231

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3231591E-05  (-0.7909312E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448722 magnetization 

 Broyden mixing:
  rms(total) = 0.24701E-04    rms(broyden)= 0.24522E-04
  rms(prec ) = 0.38148E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461509
  -Hartree energ DENC   =       -28.38013399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676474
  PAW double counting   =        26.92451450      -26.98407636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10981560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444519 eV

  energy without entropy =       -6.72444519  energy(sigma->0) =       -6.72444519


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0577: real time      0.0577
       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) :-0.7573423E-06  (-0.4563432E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461509
  -Hartree energ DENC   =       -28.38031689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679058
  PAW double counting   =        26.92490879      -26.98447178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965817
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444595 eV

  energy without entropy =       -6.72444595  energy(sigma->0) =       -6.72444595


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3785     alpha+bet : -0.0552

 val. band max:      -10.5548290855   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723647660   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3824643195
 Fermi energy:       -10.4754427363

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1724      0.00000
      3       0.5273      0.00000
      4       0.9679      0.00000
      5       0.9828      0.00000
      6       1.3286      0.00000
      7       1.3745      0.00000
      8       1.3876      0.00000
      9       1.9715      0.00000
     10       2.2666      0.00000
     11       2.2934      0.00000
     12       2.7145      0.00000
     13       2.7418      0.00000
     14       2.7545      0.00000
     15       2.8199      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
 -2.344  -4.041  -0.005   0.010  -0.001
 -4.041  -6.881  -0.010   0.019  -0.003
 -0.005  -0.010  -0.331  -0.010   0.001
  0.010   0.019  -0.010  -0.317  -0.003
 -0.001  -0.003   0.001  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.202  -0.377   0.054
 -0.392   0.052  -0.027   0.050  -0.007
  0.202  -0.027   0.014  -0.026   0.004
 -0.377   0.050  -0.026   0.048  -0.007
  0.054  -0.007   0.004  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1222: real time      0.1222
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1121: real time      0.1122
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1167: real time      0.1167
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.40318     1.78075    13.03704     1.21190    -8.40131    -2.26551
  Hartree     8.79071     9.21892    10.37093     0.12194    -0.84525    -0.22793
  E(xc)      -6.11637    -6.07283    -5.95568     0.01266    -0.08779    -0.02367
  Local     -16.37590   -19.08642   -26.37836    -0.78083     5.41289     1.45966
  n-local    -5.69340    -5.92241    -6.53808    -0.06656     0.46146     0.12445
  augment     0.29989     0.28004     0.22674    -0.00577     0.04000     0.01078
  Kinetic    21.48295    20.07354    16.28196    -0.40982     2.84105     0.76611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00555     0.28134     1.05430     0.08353    -0.57895    -0.15612
  in kB      -0.00889     0.45075     1.68917     0.13383    -0.92757    -0.25013
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.004       0.512       1.710       0.151      -0.892      -0.240

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.271E+01 0.101E+02 -.188E+02   -.370E+01 -.137E+02 0.257E+02   0.733E+00 0.272E+01 -.508E+01   -.530E-05 -.154E-04 0.267E-04
   -.271E+01 -.101E+02 0.188E+02   0.370E+01 0.137E+02 -.257E+02   -.733E+00 -.272E+01 0.508E+01   0.419E-05 0.158E-04 -.290E-04
 -----------------------------------------------------------------------------------------------
   0.566E-06 -.824E-06 0.270E-05   0.000E+00 0.000E+00 0.000E+00   0.300E-06 -.663E-07 0.447E-06   -.111E-05 0.432E-06 -.235E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95584      4.83623      5.30615        -0.256679     -0.951987      1.779590
      5.04416      5.16377      4.69385         0.256679      0.951986     -1.779589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444595 eV

  energy  without entropy=       -6.72444595  energy(sigma->0) =       -6.72444595
 d Force =-0.6045130E-06[ 0.379E-03,-0.380E-03]  d Energy =-0.2589573E-05 0.199E-05
 d Force =-0.5778592E-05[ 0.546E-02,-0.547E-02]  d Ewald  =-0.5779761E-05 0.117E-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  =        -6.724446  see above
  kinetic energy EKIN   =         0.027102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.50 K)
  nose potential ES     =        -0.002835
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3218: real time      1.3235


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0427: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1106: real time      0.1106
    MIXING:  cpu time      0.1174: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4113

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3541885E-05  (-0.5946348E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.16716E-04    rms(broyden)= 0.16387E-04
  rms(prec ) = 0.40890E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462109
  -Hartree energ DENC   =       -28.38050260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682427
  PAW double counting   =        26.92631676      -26.98588135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950625
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444165 eV

  energy without entropy =       -6.72444165  energy(sigma->0) =       -6.72444165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1103
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4064: real time      0.4065

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1491901E-05  (-0.9876029E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.13871E-04    rms(broyden)= 0.13851E-04
  rms(prec ) = 0.34102E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3361
  1.3361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462109
  -Hartree energ DENC   =       -28.38050434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682192
  PAW double counting   =        26.92621165      -26.98577606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444314 eV

  energy without entropy =       -6.72444314  energy(sigma->0) =       -6.72444314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.3960: real time      0.3962

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3409389E-05  (-0.2958586E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.53586E-05    rms(broyden)= 0.53557E-05
  rms(prec ) = 0.13941E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9942
  0.8884  3.1000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462109
  -Hartree energ DENC   =       -28.38041673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680281
  PAW double counting   =        26.92588548      -26.98544871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957692
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444655 eV

  energy without entropy =       -6.72444655  energy(sigma->0) =       -6.72444655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    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      0.1138: real time      0.1138
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4106: real time      0.4107

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1092065E-05  (-0.1046796E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.68175E-05    rms(broyden)= 0.68173E-05
  rms(prec ) = 0.88574E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0042
  5.4860  0.9900  2.5368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462109
  -Hartree energ DENC   =       -28.38040977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679918
  PAW double counting   =        26.92582077      -26.98538377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444764 eV

  energy without entropy =       -6.72444764  energy(sigma->0) =       -6.72444764


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0551
    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      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1673623E-06  (-0.1713509E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462109
  -Hartree energ DENC   =       -28.38049588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681105
  PAW double counting   =        26.92601710      -26.98558083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444781 eV

  energy without entropy =       -6.72444781  energy(sigma->0) =       -6.72444781


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3631     alpha+bet : -0.0552

 val. band max:      -10.5547533864   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1586736066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3960797798
 Fermi energy:       -10.4752480233

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1587      0.00000
      3       0.5279      0.00000
      4       0.9789      0.00000
      5       0.9834      0.00000
      6       1.3700      0.00000
      7       1.3807      0.00000
      8       1.3935      0.00000
      9       1.9841      0.00000
     10       2.2899      0.00000
     11       2.2973      0.00000
     12       2.7279      0.00000
     13       2.7368      0.00000
     14       2.7634      0.00000
     15       2.8698      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
 -2.344  -4.041  -0.005   0.010  -0.001
 -4.041  -6.881  -0.010   0.020  -0.003
 -0.005  -0.010  -0.331  -0.010   0.001
  0.010   0.020  -0.010  -0.317  -0.003
 -0.001  -0.003   0.001  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.193  -0.381   0.052
 -0.392   0.052  -0.026   0.050  -0.007
  0.193  -0.026   0.013  -0.025   0.003
 -0.381   0.050  -0.025   0.049  -0.007
  0.052  -0.007   0.003  -0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1284: real time      0.1284
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.43067     1.41005    13.43523     1.11135    -8.14979    -2.19573
  Hartree     8.78787     9.18095    10.41166     0.11182    -0.81994    -0.22091
  E(xc)      -6.11668    -6.07671    -5.95155     0.01161    -0.08516    -0.02294
  Local     -16.35807   -18.84624   -26.63628    -0.71604     5.25083     1.41469
  n-local    -5.69188    -5.90211    -6.55984    -0.06103     0.44765     0.12061
  augment     0.30002     0.28179     0.22486    -0.00529     0.03881     0.01045
  Kinetic    21.49213    20.19835    16.14775    -0.37580     2.75599     0.74251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00754     0.25582     1.08156     0.07661    -0.56163    -0.15131
  in kB      -0.01208     0.40987     1.73285     0.12275    -0.89982    -0.24243
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.007       0.473       1.752       0.140      -0.865      -0.233

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.260E+01 0.964E+01 -.190E+02   -.354E+01 -.132E+02 0.260E+02   0.701E+00 0.260E+01 -.514E+01   0.423E-06 0.180E-05 -.331E-05
   -.260E+01 -.964E+01 0.190E+02   0.354E+01 0.132E+02 -.260E+02   -.701E+00 -.260E+01 0.514E+01   -.470E-06 -.191E-05 0.355E-05
 -----------------------------------------------------------------------------------------------
   -.130E-07 0.392E-07 -.256E-06   0.000E+00 0.000E+00 0.000E+00   -.103E-07 -.249E-08 -.441E-07   -.477E-07 -.114E-06 0.233E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95773      4.84310      5.30999        -0.245704     -0.912031      1.801919
      5.04227      5.15690      4.69001         0.245704      0.912031     -1.801919
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444781 eV

  energy  without entropy=       -6.72444781  energy(sigma->0) =       -6.72444781
 d Force =-0.3819757E-06[ 0.381E-03,-0.381E-03]  d Energy = 0.1861489E-05-0.224E-05
 d Force =-0.6009478E-05[ 0.549E-02,-0.550E-02]  d Ewald  =-0.6000909E-05-0.857E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724448  see above
  kinetic energy EKIN   =         0.027230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.99 K)
  nose potential ES     =        -0.002958
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700161 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      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      2.5286: real time      2.5309


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1169: real time      0.1169
    MIXING:  cpu time      0.1170: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time      0.4312: real time      0.4313

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5426250E-05  (-0.9889773E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.19376E-04    rms(broyden)= 0.19207E-04
  rms(prec ) = 0.46391E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462729
  -Hartree energ DENC   =       -28.38062475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682681
  PAW double counting   =        26.92731070      -26.98687407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939462
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444222 eV

  energy without entropy =       -6.72444222  energy(sigma->0) =       -6.72444222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    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
    CHARGE:  cpu time      0.1140: real time      0.1141
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.3970: real time      0.3971

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1394544E-05  (-0.1709622E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.12385E-04    rms(broyden)= 0.12370E-04
  rms(prec ) = 0.34976E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7189
  0.7189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462729
  -Hartree energ DENC   =       -28.38047654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680530
  PAW double counting   =        26.92706472      -26.98662749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952331
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444361 eV

  energy without entropy =       -6.72444361  energy(sigma->0) =       -6.72444361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1633: real time      0.1634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9958540E-06  (-0.2903597E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462729
  -Hartree energ DENC   =       -28.38050280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680947
  PAW double counting   =        26.92719756      -26.98676069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444461 eV

  energy without entropy =       -6.72444461  energy(sigma->0) =       -6.72444461


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3765     alpha+bet : -0.0552

 val. band max:      -10.5547509299   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689486313   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3858022986
 Fermi energy:       -10.4752463257

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1689      0.00000
      3       0.5261      0.00000
      4       0.9696      0.00000
      5       0.9910      0.00000
      6       1.3087      0.00000
      7       1.3694      0.00000
      8       1.4184      0.00000
      9       1.9492      0.00000
     10       2.2676      0.00000
     11       2.2893      0.00000
     12       2.7156      0.00000
     13       2.7286      0.00000
     14       2.7699      0.00000
     15       2.8215      0.00000
     16       2.8826      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005   0.010  -0.001
 -4.041  -6.881  -0.009   0.020  -0.003
 -0.005  -0.009  -0.332  -0.009   0.001
  0.010   0.020  -0.009  -0.316  -0.003
 -0.001  -0.003   0.001  -0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.185  -0.386   0.050
 -0.392   0.052  -0.024   0.051  -0.007
  0.185  -0.024   0.011  -0.024   0.003
 -0.386   0.051  -0.024   0.050  -0.006
  0.050  -0.007   0.003  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1230: real time      0.1230
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0161: real time      0.0162
    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      -2.45732     1.05025    13.82169     1.01381    -7.88024    -2.12104
  Hartree     8.78514     9.14412    10.45122     0.10200    -0.79282    -0.21340
  E(xc)      -6.11696    -6.08045    -5.94753     0.01059    -0.08234    -0.02216
  Local     -16.34081   -18.61315   -26.88665    -0.65319     5.07716     1.36657
  n-local    -5.69042    -5.88243    -6.58099    -0.05567     0.43285     0.11651
  augment     0.30014     0.28349     0.22302    -0.00482     0.03752     0.01011
  Kinetic    21.50111    20.31958    16.01755    -0.34281     2.66484     0.71726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00936     0.23115     1.10805     0.06991    -0.54303    -0.14615
  in kB      -0.01500     0.37035     1.77530     0.11200    -0.87003    -0.23416
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.010       0.435       1.793       0.130      -0.836      -0.225

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.248E+01 0.921E+01 -.193E+02   -.338E+01 -.126E+02 0.263E+02   0.669E+00 0.249E+01 -.520E+01   0.397E-06 -.330E-05 0.123E-04
   -.248E+01 -.921E+01 0.193E+02   0.338E+01 0.126E+02 -.263E+02   -.669E+00 -.249E+01 0.520E+01   0.140E-05 0.336E-05 -.120E-04
 -----------------------------------------------------------------------------------------------
   -.163E-05 -.129E-07 -.315E-06   0.000E+00 0.000E+00 0.000E+00   -.632E-06 -.100E-07 -.110E-06   0.180E-05 0.551E-07 0.327E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95965      4.85007      5.31368        -0.234551     -0.871450      1.823254
      5.04035      5.14993      4.68632         0.234550      0.871450     -1.823254
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444461 eV

  energy  without entropy=       -6.72444461  energy(sigma->0) =       -6.72444461
 d Force =-0.1528773E-06[ 0.383E-03,-0.383E-03]  d Energy =-0.3203214E-05 0.305E-05
 d Force =-0.6192132E-05[ 0.551E-02,-0.553E-02]  d Ewald  =-0.6193442E-05 0.131E-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  =        -6.724445  see above
  kinetic energy EKIN   =         0.027335
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.21 K)
  nose potential ES     =        -0.003057
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 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      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.7160: real time      1.7179


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    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      0.1112: real time      0.1112
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4292: real time      0.4294

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2594164E-05  (-0.5550280E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448703 magnetization 

 Broyden mixing:
  rms(total) = 0.43095E-04    rms(broyden)= 0.42976E-04
  rms(prec ) = 0.56424E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463362
  -Hartree energ DENC   =       -28.38068724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684230
  PAW double counting   =        26.92987128      -26.98943707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935552
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444621 eV

  energy without entropy =       -6.72444621  energy(sigma->0) =       -6.72444621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1635: real time      0.1635

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4156408E-06  (-0.6620996E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448703 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463362
  -Hartree energ DENC   =       -28.38038534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679740
  PAW double counting   =        26.92919601      -26.98875961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961513
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444662 eV

  energy without entropy =       -6.72444662  energy(sigma->0) =       -6.72444662


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3738     alpha+bet : -0.0552

 val. band max:      -10.5548075629   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681820375   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3866255253
 Fermi energy:       -10.4754179421

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1682      0.00000
      3       0.5280      0.00000
      4       0.9718      0.00000
      5       0.9820      0.00000
      6       1.3438      0.00000
      7       1.3778      0.00000
      8       1.3849      0.00000
      9       1.9748      0.00000
     10       2.2773      0.00000
     11       2.2966      0.00000
     12       2.7209      0.00000
     13       2.7404      0.00000
     14       2.7574      0.00000
     15       2.8381      0.00000
     16       2.8632      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.005   0.010  -0.001
 -4.041  -6.881  -0.009   0.020  -0.002
 -0.005  -0.009  -0.332  -0.009   0.001
  0.010   0.020  -0.009  -0.316  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.176  -0.390   0.047
 -0.392   0.052  -0.023   0.052  -0.006
  0.176  -0.023   0.010  -0.023   0.003
 -0.390   0.052  -0.023   0.051  -0.006
  0.047  -0.006   0.003  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1271: real time      0.1271
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1197: real time      0.1197
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48305     0.70234    14.19535     0.91955    -7.59327    -2.04161
  Hartree     8.78252     9.10854    10.48946     0.09252    -0.76395    -0.20540
  E(xc)      -6.11721    -6.08406    -5.94363     0.00961    -0.07934    -0.02133
  Local     -16.32415   -18.38779   -27.12872    -0.59246     4.89228     1.31539
  n-local    -5.68902    -5.86341    -6.60144    -0.05050     0.41709     0.11215
  augment     0.30025     0.28515     0.22123    -0.00438     0.03615     0.00973
  Kinetic    21.50980    20.43676    15.89176    -0.31095     2.56780     0.69040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01111     0.20727     1.13375     0.06339    -0.52326    -0.14068
  in kB      -0.01780     0.33209     1.81647     0.10157    -0.83835    -0.22539
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.013       0.398       1.833       0.120      -0.805      -0.216

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.236E+01 0.878E+01 -.195E+02   -.322E+01 -.120E+02 0.266E+02   0.637E+00 0.237E+01 -.526E+01   -.504E-05 -.617E-05 0.131E-04
   -.236E+01 -.878E+01 0.195E+02   0.322E+01 0.120E+02 -.266E+02   -.637E+00 -.237E+01 0.526E+01   -.206E-05 0.545E-05 -.137E-04
 -----------------------------------------------------------------------------------------------
   0.734E-05 0.865E-06 0.755E-06   0.000E+00 0.000E+00 0.000E+00   0.278E-05 0.250E-06 0.341E-06   -.710E-05 -.724E-06 -.564E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96159      4.85714      5.31720        -0.223245     -0.830363      1.843650
      5.03841      5.14286      4.68280         0.223248      0.830363     -1.843650
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444662 eV

  energy  without entropy=       -6.72444662  energy(sigma->0) =       -6.72444662
 d Force = 0.4678585E-07[ 0.384E-03,-0.384E-03]  d Energy = 0.2013950E-05-0.197E-05
 d Force =-0.6323885E-05[ 0.553E-02,-0.554E-02]  d Ewald  =-0.6335024E-05 0.111E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1545: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724447  see above
  kinetic energy EKIN   =         0.027415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.14 K)
  nose potential ES     =        -0.003133
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3184: real time      1.3202


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0659: 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      0.1044: real time      0.1044
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4081: real time      0.4083

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2731534E-05  (-0.9965662E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Broyden mixing:
  rms(total) = 0.26086E-04    rms(broyden)= 0.25872E-04
  rms(prec ) = 0.41636E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464003
  -Hartree energ DENC   =       -28.38000888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674819
  PAW double counting   =        26.93085494      -26.99041648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10994769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444348 eV

  energy without entropy =       -6.72444348  energy(sigma->0) =       -6.72444348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1789: real time      0.1789

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9994591E-06  (-0.2551154E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448718 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464003
  -Hartree energ DENC   =       -28.38017081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677037
  PAW double counting   =        26.93116617      -26.99072875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10980791
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444447 eV

  energy without entropy =       -6.72444447  energy(sigma->0) =       -6.72444447


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9628       2 -41.9628
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.5549039568   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736254170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3812785398
 Fermi energy:       -10.4755369751

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1736      0.00000
      3       0.5285      0.00000
      4       0.9660      0.00000
      5       0.9824      0.00000
      6       1.3245      0.00000
      7       1.3739      0.00000
      8       1.3868      0.00000
      9       1.9685      0.00000
     10       2.2674      0.00000
     11       2.2930      0.00000
     12       2.7141      0.00000
     13       2.7422      0.00000
     14       2.7540      0.00000
     15       2.8165      0.00000
     16       2.8592      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004   0.010  -0.001
 -4.041  -6.881  -0.009   0.020  -0.002
 -0.004  -0.009  -0.332  -0.009   0.001
  0.010   0.020  -0.009  -0.315  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.167  -0.394   0.045
 -0.392   0.052  -0.022   0.052  -0.006
  0.167  -0.022   0.009  -0.022   0.003
 -0.394   0.052  -0.022   0.052  -0.006
  0.045  -0.006   0.003  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1339
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1191: real time      0.1191
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50780     0.36729    14.55515     0.82883    -7.28955    -1.95762
  Hartree     8.78002     9.07428    10.52632     0.08340    -0.73340    -0.19695
  E(xc)      -6.11744    -6.08751    -5.93986     0.00866    -0.07617    -0.02046
  Local     -16.30813   -18.17077   -27.36185    -0.53402     4.69661     1.26128
  n-local    -5.68768    -5.84509    -6.62115    -0.04551     0.40041     0.10754
  augment     0.30037     0.28678     0.21949    -0.00394     0.03470     0.00932
  Kinetic    21.51824    20.54970    15.77064    -0.28028     2.46510     0.66200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01269     0.18441     1.15849     0.05713    -0.50229    -0.13488
  in kB      -0.02033     0.29546     1.85610     0.09153    -0.80476    -0.21611
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.015       0.363       1.871       0.110      -0.773      -0.207

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.224E+01 0.834E+01 -.197E+02   -.306E+01 -.114E+02 0.269E+02   0.605E+00 0.225E+01 -.532E+01   -.837E-05 -.253E-04 0.579E-04
   -.224E+01 -.834E+01 0.197E+02   0.306E+01 0.114E+02 -.269E+02   -.605E+00 -.225E+01 0.532E+01   0.547E-05 0.247E-04 -.581E-04
 -----------------------------------------------------------------------------------------------
   0.296E-05 0.271E-06 0.430E-06   0.000E+00 0.000E+00 0.000E+00   0.119E-05 0.171E-06 0.201E-06   -.290E-05 -.661E-06 -.213E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96355      4.86429      5.32055        -0.211804     -0.788762      1.863027
      5.03645      5.13571      4.67945         0.211805      0.788761     -1.863027
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444447 eV

  energy  without entropy=       -6.72444447  energy(sigma->0) =       -6.72444447
 d Force = 0.7450897E-07[ 0.385E-03,-0.385E-03]  d Energy =-0.2147716E-05 0.222E-05
 d Force =-0.6402542E-05[ 0.555E-02,-0.556E-02]  d Ewald  =-0.6403944E-05 0.140E-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  =        -6.724444  see above
  kinetic energy EKIN   =         0.027468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.75 K)
  nose potential ES     =        -0.003182
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    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      0.0085
     LOOP+:  cpu time      1.3222: real time      1.3241


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0746
    SETDIJ:  cpu time      0.0660: 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      0.1121: real time      0.1121
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4313: real time      0.4315

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3251769E-05  (-0.8090862E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.39093E-04    rms(broyden)= 0.38961E-04
  rms(prec ) = 0.47468E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464645
  -Hartree energ DENC   =       -28.38128382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42692654
  PAW double counting   =        26.93574979      -26.99531928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10885284
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444673 eV

  energy without entropy =       -6.72444673  energy(sigma->0) =       -6.72444673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0658: 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      0.1637: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2424548E-06  (-0.8186698E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464645
  -Hartree energ DENC   =       -28.38108231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42689628
  PAW double counting   =        26.93518958      -26.99475711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10902629
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444697 eV

  energy without entropy =       -6.72444697  energy(sigma->0) =       -6.72444697


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9622       2 -41.9622
 
 
 
 E-fermi : -10.4749     XC(G=0):  -0.3670     alpha+bet : -0.0552

 val. band max:      -10.5545131439   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1611840526   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3933290913
 Fermi energy:       -10.4749226349

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5545      2.00000
      2      -0.1612      0.00000
      3       0.5280      0.00000
      4       0.9763      0.00000
      5       0.9834      0.00000
      6       1.3418      0.00000
      7       1.3827      0.00000
      8       1.4071      0.00000
      9       1.9666      0.00000
     10       2.2868      0.00000
     11       2.2950      0.00000
     12       2.7248      0.00000
     13       2.7302      0.00000
     14       2.7638      0.00000
     15       2.8562      0.00000
     16       2.8974      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004   0.010  -0.001
 -4.041  -6.881  -0.008   0.020  -0.002
 -0.004  -0.008  -0.333  -0.008   0.001
  0.010   0.020  -0.008  -0.315  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.158  -0.398   0.042
 -0.392   0.052  -0.021   0.053  -0.006
  0.158  -0.021   0.008  -0.021   0.002
 -0.398   0.053  -0.021   0.053  -0.006
  0.042  -0.006   0.002  -0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1308: real time      0.1308
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1210: real time      0.1210
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.53150     0.04605    14.90010     0.74192    -6.96986    -1.86928
  Hartree     8.77748     9.04128    10.56150     0.07464    -0.70122    -0.18806
  E(xc)      -6.11783    -6.09100    -5.93640     0.00775    -0.07283    -0.01953
  Local     -16.29271   -17.96256   -27.58513    -0.47801     4.49058     1.20436
  n-local    -5.68632    -5.82745    -6.63994    -0.04074     0.38285     0.10268
  augment     0.30047     0.28831     0.21783    -0.00353     0.03318     0.00890
  Kinetic    21.52589    20.65762    15.65415    -0.25087     2.35695     0.63212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01477     0.16200     1.18186     0.05117    -0.48034    -0.12882
  in kB      -0.02366     0.25955     1.89354     0.08198    -0.76959    -0.20639
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.018       0.329       1.907       0.101      -0.739      -0.198

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.212E+01 0.789E+01 -.199E+02   -.289E+01 -.108E+02 0.271E+02   0.572E+00 0.213E+01 -.537E+01   0.193E-04 0.526E-04 -.142E-03
   -.212E+01 -.789E+01 0.199E+02   0.289E+01 0.108E+02 -.271E+02   -.572E+00 -.213E+01 0.537E+01   -.908E-05 -.529E-04 0.140E-03
 -----------------------------------------------------------------------------------------------
   -.945E-05 -.697E-06 0.213E-05   0.000E+00 0.000E+00 0.000E+00   -.362E-05 -.649E-07 -.281E-07   0.103E-04 -.331E-06 -.238E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96554      4.87151      5.32373        -0.200282     -0.746899      1.881732
      5.03446      5.12849      4.67627         0.200280      0.746898     -1.881732
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444697 eV

  energy  without entropy=       -6.72444697  energy(sigma->0) =       -6.72444697
 d Force =-0.3171617E-06[ 0.385E-03,-0.385E-03]  d Energy = 0.2494765E-05-0.281E-05
 d Force =-0.6426608E-05[ 0.555E-02,-0.557E-02]  d Ewald  =-0.6428034E-05 0.143E-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  =        -6.724447  see above
  kinetic energy EKIN   =         0.027492
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.03 K)
  nose potential ES     =        -0.003205
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3345: real time      1.3363


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4215: real time      0.4216

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3387234E-05  (-0.8955393E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448699 magnetization 

 Broyden mixing:
  rms(total) = 0.91092E-04    rms(broyden)= 0.91042E-04
  rms(prec ) = 0.12070E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465286
  -Hartree energ DENC   =       -28.38177751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42699576
  PAW double counting   =        26.93885944      -26.99843010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10843021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444334 eV

  energy without entropy =       -6.72444334  energy(sigma->0) =       -6.72444334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0431: real time      0.0431
       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) :-0.7108784E-06  (-0.7959456E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465286
  -Hartree energ DENC   =       -28.38109200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42689462
  PAW double counting   =        26.93751741      -26.99708359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10901978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444405 eV

  energy without entropy =       -6.72444405  energy(sigma->0) =       -6.72444405


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9622       2 -41.9622
 
 
 
 E-fermi : -10.4749     XC(G=0):  -0.3756     alpha+bet : -0.0552

 val. band max:      -10.5545098893   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1683705388   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3861393505
 Fermi energy:       -10.4749191199

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5545      2.00000
      2      -0.1684      0.00000
      3       0.5263      0.00000
      4       0.9700      0.00000
      5       0.9869      0.00000
      6       1.3142      0.00000
      7       1.3700      0.00000
      8       1.4171      0.00000
      9       1.9507      0.00000
     10       2.2697      0.00000
     11       2.2893      0.00000
     12       2.7160      0.00000
     13       2.7259      0.00000
     14       2.7658      0.00000
     15       2.8338      0.00000
     16       2.8975      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004   0.010  -0.001
 -4.041  -6.881  -0.008   0.021  -0.002
 -0.004  -0.008  -0.333  -0.008   0.001
  0.010   0.021  -0.008  -0.315  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393   0.149  -0.402   0.040
 -0.393   0.052  -0.020   0.053  -0.005
  0.149  -0.020   0.007  -0.020   0.002
 -0.402   0.053  -0.020   0.054  -0.005
  0.040  -0.005   0.002  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1367: real time      0.1367
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.55408    -0.26050    15.22923     0.65905    -6.63503    -1.77683
  Hartree     8.77517     9.00990    10.59519     0.06630    -0.66753    -0.17876
  E(xc)      -6.11806    -6.09419    -5.93297     0.00689    -0.06933    -0.01857
  Local     -16.27809   -17.76396   -27.79835    -0.42461     4.27486     1.14479
  n-local    -5.68509    -5.81067    -6.65794    -0.03619     0.36446     0.09761
  augment     0.30058     0.28977     0.21624    -0.00314     0.03160     0.00846
  Kinetic    21.53348    20.76089    15.54326    -0.22284     2.24373     0.60085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01633     0.14098     1.20440     0.04547    -0.45725    -0.12245
  in kB      -0.02617     0.22588     1.92966     0.07284    -0.73260    -0.19619
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.021       0.297       1.942       0.092      -0.703      -0.188

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.199E+01 0.745E+01 -.201E+02   -.272E+01 -.102E+02 0.274E+02   0.538E+00 0.201E+01 -.542E+01   0.226E-04 0.429E-04 -.129E-03
   -.199E+01 -.745E+01 0.201E+02   0.272E+01 0.102E+02 -.274E+02   -.538E+00 -.201E+01 0.542E+01   -.150E-05 -.457E-04 0.124E-03
 -----------------------------------------------------------------------------------------------
   -.193E-04 0.440E-06 0.571E-05   0.000E+00 0.000E+00 0.000E+00   -.736E-05 0.850E-06 0.726E-06   0.211E-04 -.279E-05 -.499E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96755      4.87881      5.32674        -0.188622     -0.704543      1.899212
      5.03245      5.12119      4.67326         0.188617      0.704542     -1.899211
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444405 eV

  energy  without entropy=       -6.72444405  energy(sigma->0) =       -6.72444405
 d Force =-0.1266257E-05[ 0.384E-03,-0.386E-03]  d Energy =-0.2918810E-05 0.165E-05
 d Force =-0.6395417E-05[ 0.556E-02,-0.557E-02]  d Ewald  =-0.6406740E-05 0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1525: real time      0.1526


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724444  see above
  kinetic energy EKIN   =         0.027486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.96 K)
  nose potential ES     =        -0.003201
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 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      0.0732: real time      0.0732
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3193: real time      1.3210


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    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
    CHARGE:  cpu time      0.1031: real time      0.1031
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4208: real time      0.4209

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2586143E-05  (-0.5052311E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448724 magnetization 

 Broyden mixing:
  rms(total) = 0.90684E-04    rms(broyden)= 0.90626E-04
  rms(prec ) = 0.11486E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465917
  -Hartree energ DENC   =       -28.37947563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42665279
  PAW double counting   =        26.93680264      -26.99635692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11040923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444075 eV

  energy without entropy =       -6.72444075  energy(sigma->0) =       -6.72444075


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0430: real time      0.0430
       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) :-0.8008389E-06  (-0.5348199E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448724 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465917
  -Hartree energ DENC   =       -28.37999591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42673055
  PAW double counting   =        26.93819902      -26.99775806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10996276
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444155 eV

  energy without entropy =       -6.72444155  energy(sigma->0) =       -6.72444155


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9629       2 -41.9629
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3734     alpha+bet : -0.0552

 val. band max:      -10.5549813791   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1661667750   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3888146041
 Fermi energy:       -10.4754293294

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5550      2.00000
      2      -0.1662      0.00000
      3       0.5279      0.00000
      4       0.9716      0.00000
      5       0.9901      0.00000
      6       1.3140      0.00000
      7       1.3719      0.00000
      8       1.4201      0.00000
      9       1.9532      0.00000
     10       2.2701      0.00000
     11       2.2917      0.00000
     12       2.7194      0.00000
     13       2.7324      0.00000
     14       2.7693      0.00000
     15       2.8312      0.00000
     16       2.8904      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.004   0.010  -0.001
 -4.041  -6.881  -0.007   0.021  -0.002
 -0.004  -0.007  -0.333  -0.008   0.001
  0.010   0.021  -0.008  -0.314  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.140  -0.406   0.037
 -0.392   0.052  -0.019   0.054  -0.005
  0.140  -0.019   0.007  -0.019   0.002
 -0.406   0.054  -0.019   0.055  -0.005
  0.037  -0.005   0.002  -0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1253: real time      0.1253
    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      0.1115
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.57547    -0.55154    15.54167     0.58043    -6.28598    -1.68052
  Hartree     8.77312     8.98026    10.62734     0.05840    -0.63243    -0.16908
  E(xc)      -6.11809    -6.09703    -5.92955     0.00607    -0.06568    -0.01756
  Local     -16.26431   -17.57554   -28.00103    -0.37397     4.05005     1.08276
  n-local    -5.68401    -5.79484    -6.67517    -0.03187     0.34531     0.09232
  augment     0.30069     0.29116     0.21473    -0.00276     0.02995     0.00800
  Kinetic    21.54117    20.85938    15.43838    -0.19626     2.12575     0.56830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01717     0.12160     1.22611     0.04003    -0.43304    -0.11577
  in kB      -0.02751     0.19482     1.96445     0.06414    -0.69381    -0.18549
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.022       0.267       1.975       0.084      -0.666      -0.178

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+01 0.699E+01 -.202E+02   -.255E+01 -.954E+01 0.276E+02   0.505E+00 0.189E+01 -.547E+01   -.156E-04 -.507E-04 0.160E-03
   -.187E+01 -.699E+01 0.202E+02   0.255E+01 0.954E+01 -.276E+02   -.505E+00 -.189E+01 0.547E+01   0.109E-04 0.495E-04 -.157E-03
 -----------------------------------------------------------------------------------------------
   0.155E-05 0.287E-05 -.251E-05   0.000E+00 0.000E+00 0.000E+00   0.295E-06 0.105E-05 -.758E-07   -.466E-05 -.119E-05 0.234E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96957      4.88617      5.32957        -0.176806     -0.661640      1.915193
      5.03043      5.11383      4.67043         0.176803      0.661643     -1.915193
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000003     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444155 eV

  energy  without entropy=       -6.72444155  energy(sigma->0) =       -6.72444155
 d Force =-0.2132394E-05[ 0.383E-03,-0.387E-03]  d Energy =-0.2496182E-05 0.364E-06
 d Force =-0.6309041E-05[ 0.555E-02,-0.556E-02]  d Ewald  =-0.6310464E-05 0.142E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1538: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.027451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.56 K)
  nose potential ES     =        -0.003170
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3137: real time      1.3155


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0748
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4243: real time      0.4245

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5390298E-06  (-0.3605790E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.41474E-04    rms(broyden)= 0.41313E-04
  rms(prec ) = 0.49270E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466534
  -Hartree energ DENC   =       -28.38070000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683844
  PAW double counting   =        26.94309945      -27.00266880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10936107
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444021 eV

  energy without entropy =       -6.72444021  energy(sigma->0) =       -6.72444021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0426: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1632: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2335833E-06  (-0.2042150E-07)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466534
  -Hartree energ DENC   =       -28.38053776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681537
  PAW double counting   =        26.94241205      -27.00197884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950303
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444045 eV

  energy without entropy =       -6.72444045  energy(sigma->0) =       -6.72444045


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3676     alpha+bet : -0.0552

 val. band max:      -10.5547515155   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1628188619   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3919326536
 Fermi energy:       -10.4753850617

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1628      0.00000
      3       0.5292      0.00000
      4       0.9796      0.00000
      5       0.9816      0.00000
      6       1.3696      0.00000
      7       1.3703      0.00000
      8       1.3826      0.00000
      9       1.9838      0.00000
     10       2.2870      0.00000
     11       2.2956      0.00000
     12       2.7353      0.00000
     13       2.7388      0.00000
     14       2.7650      0.00000
     15       2.8525      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
 -2.344  -4.041  -0.003   0.010  -0.001
 -4.041  -6.881  -0.007   0.021  -0.002
 -0.003  -0.007  -0.334  -0.007   0.001
  0.010   0.021  -0.007  -0.314  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.131  -0.409   0.035
 -0.392   0.052  -0.017   0.054  -0.005
  0.131  -0.017   0.006  -0.018   0.002
 -0.409   0.054  -0.018   0.056  -0.005
  0.035  -0.005   0.002  -0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1233: real time      0.1234
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1183: real time      0.1183
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59564    -0.82631    15.83661     0.50629    -5.92368    -1.58060
  Hartree     8.77097     8.95206    10.65741     0.05094    -0.59597    -0.15902
  E(xc)      -6.11841    -6.10000    -5.92657     0.00529    -0.06190    -0.01652
  Local     -16.25120   -17.39748   -28.19191    -0.32620     3.81658     1.01837
  n-local    -5.68285    -5.77974    -6.69123    -0.02780     0.32540     0.08683
  augment     0.30077     0.29240     0.21330    -0.00241     0.02822     0.00753
  Kinetic    21.54766    20.95162    15.33884    -0.17120     2.00320     0.53451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01896     0.10231     1.24619     0.03491    -0.40816    -0.10891
  in kB      -0.03038     0.16392     1.99662     0.05593    -0.65394    -0.17449
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.025       0.237       2.006       0.076      -0.628      -0.167

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E+01 0.654E+01 -.204E+02   -.238E+01 -.892E+01 0.279E+02   0.471E+00 0.177E+01 -.551E+01   0.102E-06 0.181E-04 -.324E-04
   -.174E+01 -.654E+01 0.204E+02   0.238E+01 0.892E+01 -.279E+02   -.471E+00 -.177E+01 0.551E+01   -.848E-05 -.145E-04 0.323E-04
 -----------------------------------------------------------------------------------------------
   0.891E-05 -.303E-05 -.436E-06   0.000E+00 0.000E+00 0.000E+00   0.345E-05 -.106E-05 -.232E-06   -.838E-05 0.364E-05 -.152E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97161      4.89359      5.33222        -0.164965     -0.618632      1.930793
      5.02839      5.10641      4.66778         0.164969      0.618632     -1.930794
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444045 eV

  energy  without entropy=       -6.72444045  energy(sigma->0) =       -6.72444045
 d Force =-0.2519378E-05[ 0.382E-03,-0.387E-03]  d Energy =-0.1106285E-05-0.141E-05
 d Force =-0.6168287E-05[ 0.554E-02,-0.555E-02]  d Ewald  =-0.6169687E-05 0.140E-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  =        -6.724440  see above
  kinetic energy EKIN   =         0.027388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.82 K)
  nose potential ES     =        -0.003113
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.997
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3103: real time      1.3127


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    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
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4060: real time      0.4061

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6254720E-05  (-0.4891663E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.14709E-04    rms(broyden)= 0.14342E-04
  rms(prec ) = 0.34217E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467132
  -Hartree energ DENC   =       -28.38036580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680453
  PAW double counting   =        26.94322308      -27.00278736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966616
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443396 eV

  energy without entropy =       -6.72443396  energy(sigma->0) =       -6.72443396


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1148: real time      0.1148
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4127: real time      0.4128

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1140946E-05  (-0.4451060E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.86908E-05    rms(broyden)= 0.86600E-05
  rms(prec ) = 0.26523E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0507
  1.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467132
  -Hartree energ DENC   =       -28.38033668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679735
  PAW double counting   =        26.94313508      -27.00269902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10968957
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443510 eV

  energy without entropy =       -6.72443510  energy(sigma->0) =       -6.72443510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    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      0.1106: real time      0.1106
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4014: real time      0.4015

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1412699E-05  (-0.3931326E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.58296E-05    rms(broyden)= 0.58274E-05
  rms(prec ) = 0.18399E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6002
  1.0027  4.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467132
  -Hartree energ DENC   =       -28.38039254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680153
  PAW double counting   =        26.94320261      -27.00276674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963912
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443651 eV

  energy without entropy =       -6.72443651  energy(sigma->0) =       -6.72443651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1038
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.3945: real time      0.3947

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2050911E-05  (-0.1853355E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.19794E-05    rms(broyden)= 0.19791E-05
  rms(prec ) = 0.26708E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5250
  4.7668  1.0510  1.7571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467132
  -Hartree energ DENC   =       -28.38051017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681102
  PAW double counting   =        26.94328166      -27.00284610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953272
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443856 eV

  energy without entropy =       -6.72443856  energy(sigma->0) =       -6.72443856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0573: real time      0.0575
       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) :-0.2132458E-07  (-0.4408207E-10)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467132
  -Hartree energ DENC   =       -28.38050059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680974
  PAW double counting   =        26.94320079      -27.00276502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954126
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443859 eV

  energy without entropy =       -6.72443859  energy(sigma->0) =       -6.72443859


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3637     alpha+bet : -0.0552

 val. band max:      -10.5547706291   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1594722962   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3952983330
 Fermi energy:       -10.4752515175

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1595      0.00000
      3       0.5290      0.00000
      4       0.9780      0.00000
      5       0.9800      0.00000
      6       1.3677      0.00000
      7       1.3840      0.00000
      8       1.3923      0.00000
      9       1.9820      0.00000
     10       2.2933      0.00000
     11       2.2995      0.00000
     12       2.7289      0.00000
     13       2.7349      0.00000
     14       2.7601      0.00000
     15       2.8695      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
 -2.344  -4.041  -0.003   0.011  -0.001
 -4.041  -6.881  -0.006   0.021  -0.002
 -0.003  -0.006  -0.334  -0.007   0.001
  0.011   0.021  -0.007  -0.313  -0.002
 -0.001  -0.002   0.001  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.122  -0.412   0.032
 -0.392   0.052  -0.016   0.054  -0.004
  0.122  -0.016   0.005  -0.017   0.001
 -0.412   0.054  -0.017   0.057  -0.005
  0.032  -0.004   0.001  -0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1249: real time      0.1249
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1113
    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      -2.61451    -1.08413    16.11331     0.43679    -5.54913    -1.47736
  Hartree     8.76905     8.92568    10.68575     0.04395    -0.55829    -0.14863
  E(xc)      -6.11859    -6.10267    -5.92368     0.00456    -0.05798    -0.01544
  Local     -16.23899   -17.23045   -28.37120    -0.28142     3.57526     0.95185
  n-local    -5.68183    -5.76564    -6.70638    -0.02398     0.30483     0.08116
  augment     0.30086     0.29359     0.21198    -0.00208     0.02643     0.00704
  Kinetic    21.55406    21.03853    15.24566    -0.14770     1.87654     0.49959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02020     0.08466     1.26518     0.03012    -0.38234    -0.10179
  in kB      -0.03237     0.13564     2.02704     0.04826    -0.61258    -0.16309
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.027       0.210       2.035       0.069      -0.588      -0.156

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+01 0.608E+01 -.206E+02   -.221E+01 -.830E+01 0.281E+02   0.437E+00 0.164E+01 -.555E+01   0.472E-07 0.604E-06 -.327E-05
   -.162E+01 -.608E+01 0.206E+02   0.221E+01 0.830E+01 -.281E+02   -.437E+00 -.164E+01 0.555E+01   -.277E-06 -.567E-06 0.312E-05
 -----------------------------------------------------------------------------------------------
   -.122E-06 0.100E-07 0.334E-06   0.000E+00 0.000E+00 0.000E+00   -.170E-07 0.250E-07 0.278E-07   -.229E-06 0.371E-07 -.150E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97366      4.90105      5.33469        -0.153032     -0.575185      1.945072
      5.02634      5.09895      4.66531         0.153032      0.575185     -1.945072
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443859 eV

  energy  without entropy=       -6.72443859  energy(sigma->0) =       -6.72443859
 d Force =-0.2207686E-05[ 0.382E-03,-0.386E-03]  d Energy =-0.1862423E-05-0.345E-06
 d Force =-0.5974814E-05[ 0.553E-02,-0.554E-02]  d Ewald  =-0.5976172E-05 0.136E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.027298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.78 K)
  nose potential ES     =        -0.003030
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0722: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.5147: real time      2.5171


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1069: real time      0.1069
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4086: real time      0.4087

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2778504E-05  (-0.3781456E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.14580E-04    rms(broyden)= 0.14319E-04
  rms(prec ) = 0.26958E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467706
  -Hartree energ DENC   =       -28.38065986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682904
  PAW double counting   =        26.94302902      -27.00259197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10940550
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443579 eV

  energy without entropy =       -6.72443579  energy(sigma->0) =       -6.72443579


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    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
    --------------------------------------------
      LOOP:  cpu time      0.1779: real time      0.1780

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4013700E-06  (-0.2492150E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467706
  -Hartree energ DENC   =       -28.38065642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682896
  PAW double counting   =        26.94318191      -27.00274552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10940860
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443619 eV

  energy without entropy =       -6.72443619  energy(sigma->0) =       -6.72443619


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3751     alpha+bet : -0.0552

 val. band max:      -10.5547042996   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676856677   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3870186319
 Fermi energy:       -10.4751115129

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1677      0.00000
      3       0.5284      0.00000
      4       0.9715      0.00000
      5       0.9821      0.00000
      6       1.3182      0.00000
      7       1.3740      0.00000
      8       1.4126      0.00000
      9       1.9496      0.00000
     10       2.2750      0.00000
     11       2.2887      0.00000
     12       2.7193      0.00000
     13       2.7265      0.00000
     14       2.7605      0.00000
     15       2.8390      0.00000
     16       2.8976      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.003   0.011  -0.001
 -4.041  -6.881  -0.006   0.021  -0.002
 -0.003  -0.006  -0.334  -0.006   0.000
  0.011   0.021  -0.006  -0.313  -0.002
 -0.001  -0.002   0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.113  -0.415   0.030
 -0.392   0.052  -0.015   0.055  -0.004
  0.113  -0.015   0.004  -0.016   0.001
 -0.415   0.055  -0.016   0.058  -0.004
  0.030  -0.004   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1242: real time      0.1242
    FORLOC:  cpu time      0.0108: real time      0.0108
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1114: real time      0.1114
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63206    -1.32442    16.37116     0.37210    -5.16338    -1.37108
  Hartree     8.76725     8.90108    10.71213     0.03744    -0.51948    -0.13794
  E(xc)      -6.11879    -6.10518    -5.92101     0.00389    -0.05395    -0.01433
  Local     -16.22762   -17.07477   -28.53823    -0.23973     3.32672     0.88338
  n-local    -5.68086    -5.75248    -6.72048    -0.02043     0.28364     0.07532
  augment     0.30094     0.29472     0.21075    -0.00177     0.02459     0.00653
  Kinetic    21.55995    21.11947    15.15877    -0.12581     1.74609     0.46365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02145     0.06816     1.28281     0.02568    -0.35576    -0.09447
  in kB      -0.03436     0.10920     2.05530     0.04114    -0.57000    -0.15136
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.029       0.184       2.062       0.062      -0.547      -0.145

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+01 0.562E+01 -.207E+02   -.204E+01 -.767E+01 0.283E+02   0.403E+00 0.152E+01 -.559E+01   0.191E-05 -.392E-06 -.174E-04
   -.149E+01 -.562E+01 0.207E+02   0.204E+01 0.767E+01 -.283E+02   -.403E+00 -.152E+01 0.559E+01   0.112E-05 -.172E-05 0.177E-04
 -----------------------------------------------------------------------------------------------
   -.503E-05 0.293E-05 -.492E-06   0.000E+00 0.000E+00 0.000E+00   -.212E-05 0.920E-06 0.112E-06   0.303E-05 -.211E-05 0.308E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97572      4.90855      5.33697        -0.141038     -0.531489      1.958351
      5.02428      5.09145      4.66303         0.141034      0.531490     -1.958352
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443619 eV

  energy  without entropy=       -6.72443619  energy(sigma->0) =       -6.72443619
 d Force =-0.9334679E-06[ 0.382E-03,-0.384E-03]  d Energy =-0.2398458E-05 0.146E-05
 d Force =-0.5731337E-05[ 0.551E-02,-0.552E-02]  d Ewald  =-0.5742538E-05 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724436  see above
  kinetic energy EKIN   =         0.027185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.47 K)
  nose potential ES     =        -0.002924
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 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      0.0776: real time      0.0778
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.3243: real time      1.3264


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0505: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4302: real time      0.4304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1079427E-05  (-0.3320387E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.15991E-04    rms(broyden)= 0.15604E-04
  rms(prec ) = 0.37261E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468250
  -Hartree energ DENC   =       -28.38072356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683550
  PAW double counting   =        26.94189576      -27.00146000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443471 eV

  energy without entropy =       -6.72443471  energy(sigma->0) =       -6.72443471


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1799: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7783648E-06  (-0.4230664E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468250
  -Hartree energ DENC   =       -28.38061299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682044
  PAW double counting   =        26.94177397      -27.00133780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944803
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443549 eV

  energy without entropy =       -6.72443549  energy(sigma->0) =       -6.72443549


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3773     alpha+bet : -0.0552

 val. band max:      -10.5547240163   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693281645   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3853958518
 Fermi energy:       -10.4751642543

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1693      0.00000
      3       0.5291      0.00000
      4       0.9701      0.00000
      5       0.9847      0.00000
      6       1.3061      0.00000
      7       1.3712      0.00000
      8       1.4173      0.00000
      9       1.9424      0.00000
     10       2.2700      0.00000
     11       2.2873      0.00000
     12       2.7177      0.00000
     13       2.7294      0.00000
     14       2.7625      0.00000
     15       2.8274      0.00000
     16       2.8920      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.003   0.011  -0.001
 -4.041  -6.881  -0.005   0.021  -0.001
 -0.003  -0.005  -0.335  -0.006   0.000
  0.011   0.021  -0.006  -0.313  -0.002
 -0.001  -0.001   0.000  -0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.103  -0.417   0.027
 -0.392   0.052  -0.014   0.055  -0.004
  0.103  -0.014   0.004  -0.015   0.001
 -0.417   0.055  -0.015   0.059  -0.004
  0.027  -0.004   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1337
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.64825    -1.54667    16.60960     0.31235    -4.76748    -1.26205
  Hartree     8.76560     8.87833    10.73653     0.03142    -0.47965    -0.12697
  E(xc)      -6.11896    -6.10749    -5.91853     0.00326    -0.04982    -0.01319
  Local     -16.21714   -16.93079   -28.69270    -0.20124     3.07165     0.81313
  n-local    -5.67998    -5.74032    -6.73353    -0.01715     0.26190     0.06933
  augment     0.30103     0.29580     0.20962    -0.00148     0.02271     0.00601
  Kinetic    21.56540    21.19434    15.07845    -0.10561     1.61221     0.42678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02255     0.05293     1.29919     0.02156    -0.32848    -0.08695
  in kB      -0.03613     0.08481     2.08153     0.03455    -0.52628    -0.13932
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.030       0.160       2.087       0.055      -0.505      -0.134

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+01 0.516E+01 -.208E+02   -.186E+01 -.704E+01 0.284E+02   0.369E+00 0.139E+01 -.562E+01   0.329E-06 0.787E-06 -.777E-05
   -.136E+01 -.516E+01 0.208E+02   0.186E+01 0.704E+01 -.284E+02   -.369E+00 -.139E+01 0.562E+01   -.632E-06 -.139E-07 0.663E-05
 -----------------------------------------------------------------------------------------------
   -.225E-05 -.148E-05 0.470E-06   0.000E+00 0.000E+00 0.000E+00   -.743E-06 -.307E-06 0.342E-07   -.302E-06 0.773E-06 -.114E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97779      4.91609      5.33907        -0.128993     -0.487612      1.970554
      5.02221      5.08391      4.66093         0.128989      0.487611     -1.970555
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443549 eV

  energy  without entropy=       -6.72443549  energy(sigma->0) =       -6.72443549
 d Force = 0.6656969E-06[ 0.382E-03,-0.380E-03]  d Energy =-0.7024321E-06 0.137E-05
 d Force =-0.5440657E-05[ 0.548E-02,-0.549E-02]  d Ewald  =-0.5441901E-05 0.124E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724435  see above
  kinetic energy EKIN   =         0.027051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.91 K)
  nose potential ES     =        -0.002795
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0730: real time      0.0730
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0082
     LOOP+:  cpu time      1.3448: real time      1.3465


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1104: real time      0.1104
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4158: real time      0.4161

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2643222E-05  (-0.2747093E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.13889E-04    rms(broyden)= 0.13525E-04
  rms(prec ) = 0.28099E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468761
  -Hartree energ DENC   =       -28.38050153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680522
  PAW double counting   =        26.93900683      -26.99857117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955074
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443735 eV

  energy without entropy =       -6.72443735  energy(sigma->0) =       -6.72443735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1634: real time      0.1634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5738600E-06  (-0.5526566E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468761
  -Hartree energ DENC   =       -28.38051428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680797
  PAW double counting   =        26.93901808      -26.99858239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954133
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443792 eV

  energy without entropy =       -6.72443792  energy(sigma->0) =       -6.72443792


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3725     alpha+bet : -0.0552

 val. band max:      -10.5547706651   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650159099   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3897547552
 Fermi energy:       -10.4751716652

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1650      0.00000
      3       0.5308      0.00000
      4       0.9727      0.00000
      5       0.9863      0.00000
      6       1.3129      0.00000
      7       1.3775      0.00000
      8       1.4182      0.00000
      9       1.9495      0.00000
     10       2.2764      0.00000
     11       2.2929      0.00000
     12       2.7232      0.00000
     13       2.7371      0.00000
     14       2.7650      0.00000
     15       2.8277      0.00000
     16       2.8986      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002   0.011  -0.001
 -4.041  -6.881  -0.005   0.022  -0.001
 -0.002  -0.005  -0.335  -0.005   0.000
  0.011   0.022  -0.005  -0.313  -0.001
 -0.001  -0.001   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.094  -0.420   0.025
 -0.392   0.052  -0.012   0.055  -0.003
  0.094  -0.012   0.003  -0.013   0.001
 -0.420   0.055  -0.013   0.059  -0.004
  0.025  -0.003   0.001  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1330: real time      0.1331
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.66303    -1.75046    16.82818     0.25765    -4.36251    -1.15056
  Hartree     8.76409     8.85749    10.75891     0.02592    -0.43891    -0.11576
  E(xc)      -6.11910    -6.10960    -5.91624     0.00269    -0.04559    -0.01202
  Local     -16.20756   -16.79879   -28.83432    -0.16600     2.81074     0.74130
  n-local    -5.67919    -5.72917    -6.74551    -0.01414     0.23965     0.06321
  augment     0.30111     0.29681     0.20860    -0.00122     0.02077     0.00548
  Kinetic    21.57041    21.26300    15.00486    -0.08712     1.47527     0.38909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02352     0.03902     1.31422     0.01779    -0.30056    -0.07927
  in kB      -0.03769     0.06252     2.10562     0.02850    -0.48155    -0.12700
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.032       0.138       2.110       0.049      -0.462      -0.122

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+01 0.469E+01 -.210E+02   -.169E+01 -.640E+01 0.286E+02   0.334E+00 0.127E+01 -.566E+01   -.384E-06 0.916E-06 0.557E-05
   -.124E+01 -.469E+01 0.210E+02   0.169E+01 0.640E+01 -.286E+02   -.334E+00 -.127E+01 0.566E+01   -.138E-05 -.820E-06 -.591E-05
 -----------------------------------------------------------------------------------------------
   0.227E-05 0.282E-07 0.119E-05   0.000E+00 0.000E+00 0.000E+00   0.966E-06 0.380E-07 0.167E-06   -.177E-05 0.960E-07 -.340E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97986      4.92365      5.34098        -0.116929     -0.443645      1.981653
      5.02014      5.07635      4.65902         0.116931      0.443645     -1.981652
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443792 eV

  energy  without entropy=       -6.72443792  energy(sigma->0) =       -6.72443792
 d Force = 0.1749136E-05[ 0.380E-03,-0.377E-03]  d Energy = 0.2438717E-05-0.690E-06
 d Force =-0.5106140E-05[ 0.545E-02,-0.546E-02]  d Ewald  =-0.5107301E-05 0.116E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.026898
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.14 K)
  nose potential ES     =        -0.002647
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0764: real time      0.0765
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.3171: real time      1.3189


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1140: real time      0.1141
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4343: real time      0.4344

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1026857E-06  (-0.1316277E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.20940E-04    rms(broyden)= 0.20702E-04
  rms(prec ) = 0.36692E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469234
  -Hartree energ DENC   =       -28.38049012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682084
  PAW double counting   =        26.93525070      -26.99481607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443745 eV

  energy without entropy =       -6.72443745  energy(sigma->0) =       -6.72443745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1634: real time      0.1634

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9966768E-06  (-0.3442537E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469234
  -Hartree energ DENC   =       -28.38041813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680740
  PAW double counting   =        26.93511804      -26.99468278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443845 eV

  energy without entropy =       -6.72443845  energy(sigma->0) =       -6.72443845


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3816     alpha+bet : -0.0552

 val. band max:      -10.5548208784   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1756353850   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3791854934
 Fermi energy:       -10.4754968344

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1756      0.00000
      3       0.5275      0.00000
      4       0.9661      0.00000
      5       0.9796      0.00000
      6       1.3263      0.00000
      7       1.3737      0.00000
      8       1.3782      0.00000
      9       1.9675      0.00000
     10       2.2710      0.00000
     11       2.2916      0.00000
     12       2.7161      0.00000
     13       2.7366      0.00000
     14       2.7548      0.00000
     15       2.8138      0.00000
     16       2.8521      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002   0.011  -0.001
 -4.041  -6.881  -0.004   0.022  -0.001
 -0.002  -0.004  -0.335  -0.005   0.000
  0.011   0.022  -0.005  -0.312  -0.001
 -0.001  -0.001   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.085  -0.422   0.022
 -0.392   0.052  -0.011   0.056  -0.003
  0.085  -0.011   0.002  -0.012   0.001
 -0.422   0.056  -0.012   0.060  -0.003
  0.022  -0.003   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1336
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1194: 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      -2.67640    -1.93543    17.02652     0.20811    -3.94953    -1.03693
  Hartree     8.76273     8.83857    10.77921     0.02094    -0.39735    -0.10432
  E(xc)      -6.11923    -6.11152    -5.91417     0.00217    -0.04127    -0.01083
  Local     -16.19892   -16.67897   -28.96281    -0.13409     2.54466     0.66808
  n-local    -5.67846    -5.71905    -6.75636    -0.01142     0.21697     0.05697
  augment     0.30118     0.29772     0.20768    -0.00098     0.01881     0.00494
  Kinetic    21.57493    21.32530    14.93808    -0.07038     1.33560     0.35065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02442     0.02636     1.32789     0.01436    -0.27212    -0.07144
  in kB      -0.03913     0.04223     2.12752     0.02301    -0.43598    -0.11446
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.033       0.118       2.131       0.044      -0.419      -0.110

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E+01 0.423E+01 -.211E+02   -.151E+01 -.577E+01 0.287E+02   0.300E+00 0.114E+01 -.568E+01   0.725E-06 -.138E-05 0.659E-06
   -.111E+01 -.423E+01 0.211E+02   0.151E+01 0.577E+01 -.287E+02   -.300E+00 -.114E+01 0.568E+01   0.160E-05 0.669E-06 0.181E-05
 -----------------------------------------------------------------------------------------------
   -.122E-05 0.407E-06 -.284E-05   0.000E+00 0.000E+00 0.000E+00   -.564E-06 -.751E-08 -.371E-06   0.233E-05 -.713E-06 0.246E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98194      4.93122      5.34270        -0.104867     -0.399690      1.991692
      5.01806      5.06878      4.65730         0.104868      0.399689     -1.991693
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443845 eV

  energy  without entropy=       -6.72443845  energy(sigma->0) =       -6.72443845
 d Force = 0.1460990E-05[ 0.377E-03,-0.374E-03]  d Energy = 0.5255025E-06 0.935E-06
 d Force =-0.4731697E-05[ 0.542E-02,-0.543E-02]  d Ewald  =-0.4732774E-05 0.108E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1528: real time      0.1528


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.026728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.16 K)
  nose potential ES     =        -0.002481
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 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=-0.991
    WAVPRE:  cpu time      0.0765: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3295: real time      1.3313


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0425: real time      0.0425
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      0.4136: real time      0.4137

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3636514E-05  (-0.2766374E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.18951E-04    rms(broyden)= 0.18727E-04
  rms(prec ) = 0.50485E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469665
  -Hartree energ DENC   =       -28.38021357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678654
  PAW double counting   =        26.93066412      -26.99022836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10982562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443382 eV

  energy without entropy =       -6.72443382  energy(sigma->0) =       -6.72443382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1130
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4082: real time      0.4084

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1892689E-05  (-0.2488047E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.14617E-04    rms(broyden)= 0.14603E-04
  rms(prec ) = 0.41667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2455
  3.2455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469665
  -Hartree energ DENC   =       -28.38027955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679213
  PAW double counting   =        26.93067117      -26.99023564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10976690
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443571 eV

  energy without entropy =       -6.72443571  energy(sigma->0) =       -6.72443571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0572: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4110

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5736189E-05  (-0.6693572E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.95869E-05    rms(broyden)= 0.95851E-05
  rms(prec ) = 0.12595E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9522
  0.7162  3.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469665
  -Hartree energ DENC   =       -28.38059744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682332
  PAW double counting   =        26.93082589      -26.99039132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444144 eV

  energy without entropy =       -6.72444144  energy(sigma->0) =       -6.72444144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0423: real time      0.0423
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1626: real time      0.1627

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6237460E-07  (-0.5230802E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469665
  -Hartree energ DENC   =       -28.38057713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682016
  PAW double counting   =        26.93077049      -26.99033571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444151 eV

  energy without entropy =       -6.72444151  energy(sigma->0) =       -6.72444151


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3695     alpha+bet : -0.0552

 val. band max:      -10.5547511969   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1649156090   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3898355879
 Fermi energy:       -10.4753242402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1649      0.00000
      3       0.5285      0.00000
      4       0.9753      0.00000
      5       0.9784      0.00000
      6       1.3671      0.00000
      7       1.3697      0.00000
      8       1.3861      0.00000
      9       1.9808      0.00000
     10       2.2825      0.00000
     11       2.2967      0.00000
     12       2.7281      0.00000
     13       2.7347      0.00000
     14       2.7566      0.00000
     15       2.8529      0.00000
     16       2.8695      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002   0.011  -0.001
 -4.041  -6.881  -0.004   0.022  -0.001
 -0.002  -0.004  -0.335  -0.004   0.000
  0.011   0.022  -0.004  -0.312  -0.001
 -0.001  -0.001   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.075  -0.424   0.020
 -0.392   0.052  -0.010   0.056  -0.003
  0.075  -0.010   0.002  -0.011   0.000
 -0.424   0.056  -0.011   0.060  -0.003
  0.020  -0.003   0.000  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1340: real time      0.1341
    FORLOC:  cpu time      0.0093: real time      0.0093
    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      0.0161
    MIXING:  cpu time      0.1177: real time      0.1177
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68832    -2.10131    17.20433     0.16380    -3.52965    -0.92143
  Hartree     8.76150     8.82158    10.79740     0.01648    -0.35511    -0.09270
  E(xc)      -6.11937    -6.11326    -5.91233     0.00171    -0.03688    -0.00963
  Local     -16.19118   -16.57149   -29.07799    -0.10553     2.27413     0.59367
  n-local    -5.67781    -5.70996    -6.76609    -0.00899     0.19391     0.05062
  augment     0.30125     0.29851     0.20684    -0.00078     0.01681     0.00439
  Kinetic    21.57891    21.38116    14.87814    -0.05539     1.19361     0.31160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02529     0.01496     1.34005     0.01130    -0.24319    -0.06348
  in kB      -0.04052     0.02397     2.14700     0.01810    -0.38963    -0.10171
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.035       0.100       2.150       0.039      -0.374      -0.097

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.982E+00 0.376E+01 -.212E+02   -.134E+01 -.513E+01 0.289E+02   0.265E+00 0.102E+01 -.571E+01   0.136E-05 0.399E-05 -.183E-04
   -.982E+00 -.376E+01 0.212E+02   0.134E+01 0.513E+01 -.289E+02   -.265E+00 -.102E+01 0.571E+01   -.832E-06 -.433E-05 0.199E-04
 -----------------------------------------------------------------------------------------------
   -.337E-06 0.394E-06 -.211E-05   0.000E+00 0.000E+00 0.000E+00   -.123E-06 0.421E-08 -.302E-06   0.525E-06 -.332E-06 0.155E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98403      4.93881      5.34424        -0.092774     -0.355683      2.000657
      5.01597      5.06119      4.65576         0.092774      0.355683     -2.000657
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444151 eV

  energy  without entropy=       -6.72444151  energy(sigma->0) =       -6.72444151
 d Force = 0.2363140E-06[ 0.373E-03,-0.373E-03]  d Energy = 0.3058062E-05-0.282E-05
 d Force =-0.4321551E-05[ 0.538E-02,-0.539E-02]  d Ewald  =-0.4312609E-05-0.894E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1527: real time      0.1528


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.026543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.01 K)
  nose potential ES     =        -0.002301
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 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      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.1235: real time      2.1256


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1122
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4281

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8164199E-05  (-0.2127787E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.21282E-04    rms(broyden)= 0.21114E-04
  rms(prec ) = 0.58115E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470054
  -Hartree energ DENC   =       -28.38071345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682849
  PAW double counting   =        26.92592129      -26.98548508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10937149
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443328 eV

  energy without entropy =       -6.72443328  energy(sigma->0) =       -6.72443328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.3924: real time      0.3925

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1894812E-05  (-0.1569840E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.15439E-04    rms(broyden)= 0.15427E-04
  rms(prec ) = 0.46614E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8469
  1.8469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470054
  -Hartree energ DENC   =       -28.38071782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683090
  PAW double counting   =        26.92605059      -26.98561483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10937098
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443518 eV

  energy without entropy =       -6.72443518  energy(sigma->0) =       -6.72443518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.3965: real time      0.3966

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4117564E-05  (-0.4405532E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.57843E-05    rms(broyden)= 0.57826E-05
  rms(prec ) = 0.18091E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4778
  1.0356  3.9199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470054
  -Hartree energ DENC   =       -28.38060441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681982
  PAW double counting   =        26.92616290      -26.98572762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947694
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443929 eV

  energy without entropy =       -6.72443929  energy(sigma->0) =       -6.72443929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1061
    MIXING:  cpu time      0.1203: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.3970: real time      0.3973

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1499516E-05  (-0.2271378E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.33874E-05    rms(broyden)= 0.33872E-05
  rms(prec ) = 0.44044E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0166
  5.5753  1.0179  2.4566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470054
  -Hartree energ DENC   =       -28.38052350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681189
  PAW double counting   =        26.92621571      -26.98578056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955130
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444079 eV

  energy without entropy =       -6.72444079  energy(sigma->0) =       -6.72444079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0566
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1793: real time      0.1795

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1277549E-06  (-0.1885745E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470054
  -Hartree energ DENC   =       -28.38050021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680859
  PAW double counting   =        26.92621095      -26.98577563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444092 eV

  energy without entropy =       -6.72444092  energy(sigma->0) =       -6.72444092


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3633     alpha+bet : -0.0552

 val. band max:      -10.5547857913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1588599992   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3959257922
 Fermi energy:       -10.4752646157

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1589      0.00000
      3       0.5305      0.00000
      4       0.9786      0.00000
      5       0.9798      0.00000
      6       1.3560      0.00000
      7       1.3903      0.00000
      8       1.3964      0.00000
      9       1.9778      0.00000
     10       2.3010      0.00000
     11       2.3051      0.00000
     12       2.7342      0.00000
     13       2.7356      0.00000
     14       2.7623      0.00000
     15       2.8512      0.00000
     16       2.8854      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.002   0.011  -0.000
 -4.041  -6.881  -0.003   0.022  -0.001
 -0.002  -0.003  -0.335  -0.004   0.000
  0.011   0.022  -0.004  -0.312  -0.001
 -0.000  -0.001   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.066  -0.425   0.017
 -0.392   0.052  -0.009   0.056  -0.002
  0.066  -0.009   0.001  -0.009   0.000
 -0.425   0.056  -0.009   0.061  -0.002
  0.017  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1258: real time      0.1259
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1214: 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      -2.69879    -2.24791    17.36140     0.12476    -3.10394    -0.80437
  Hartree     8.76044     8.80658    10.81349     0.01255    -0.31228    -0.08093
  E(xc)      -6.11947    -6.11478    -5.91069     0.00130    -0.03243    -0.00840
  Local     -16.18441   -16.47652   -29.17976    -0.08038     1.99985     0.51825
  n-local    -5.67724    -5.70194    -6.77469    -0.00685     0.17052     0.04419
  augment     0.30131     0.29920     0.20611    -0.00060     0.01478     0.00384
  Kinetic    21.58246    21.43057    14.82525    -0.04219     1.04966     0.27201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02596     0.00494     1.35085     0.00860    -0.21385    -0.05541
  in kB      -0.04159     0.00792     2.16431     0.01377    -0.34263    -0.08878
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.036       0.084       2.167       0.035      -0.329      -0.085

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.853E+00 0.329E+01 -.212E+02   -.116E+01 -.449E+01 0.290E+02   0.231E+00 0.889E+00 -.573E+01   -.152E-06 -.357E-06 0.272E-06
   -.853E+00 -.329E+01 0.212E+02   0.116E+01 0.449E+01 -.290E+02   -.231E+00 -.889E+00 0.573E+01   0.346E-07 0.430E-06 -.445E-06
 -----------------------------------------------------------------------------------------------
   0.110E-06 0.172E-08 0.168E-06   0.000E+00 0.000E+00 0.000E+00   0.219E-07 0.175E-07 0.941E-08   -.118E-06 0.726E-07 -.173E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98611      4.94640      5.34559        -0.080646     -0.311616      2.008504
      5.01389      5.05360      4.65441         0.080646      0.311616     -2.008504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444092 eV

  energy  without entropy=       -6.72444092  energy(sigma->0) =       -6.72444092
 d Force =-0.7948652E-06[ 0.370E-03,-0.371E-03]  d Energy =-0.5869257E-06-0.208E-06
 d Force =-0.3880134E-05[ 0.535E-02,-0.535E-02]  d Ewald  =-0.3881008E-05 0.875E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724441  see above
  kinetic energy EKIN   =         0.026346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.73 K)
  nose potential ES     =        -0.002110
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700160 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      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.5203: real time      2.5226


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4075: real time      0.4076

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3260268E-05  (-0.6459447E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.11719E-04    rms(broyden)= 0.11344E-04
  rms(prec ) = 0.23077E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470395
  -Hartree energ DENC   =       -28.38048200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681437
  PAW double counting   =        26.92257025      -26.98213587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959465
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443753 eV

  energy without entropy =       -6.72443753  energy(sigma->0) =       -6.72443753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    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      0.1789: real time      0.1790

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5278815E-06  (-0.9308216E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470395
  -Hartree energ DENC   =       -28.38045656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680900
  PAW double counting   =        26.92246298      -26.98202818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961567
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443806 eV

  energy without entropy =       -6.72443806  energy(sigma->0) =       -6.72443806


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3781     alpha+bet : -0.0552

 val. band max:      -10.5548078350   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1720168526   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3827909824
 Fermi energy:       -10.4755075055

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1720      0.00000
      3       0.5293      0.00000
      4       0.9689      0.00000
      5       0.9781      0.00000
      6       1.3401      0.00000
      7       1.3702      0.00000
      8       1.3806      0.00000
      9       1.9664      0.00000
     10       2.2842      0.00000
     11       2.2956      0.00000
     12       2.7210      0.00000
     13       2.7362      0.00000
     14       2.7562      0.00000
     15       2.8297      0.00000
     16       2.8481      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001   0.011  -0.000
 -4.041  -6.881  -0.003   0.022  -0.001
 -0.001  -0.003  -0.336  -0.003   0.000
  0.011   0.022  -0.003  -0.312  -0.001
 -0.000  -0.001   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.057  -0.427   0.015
 -0.392   0.052  -0.007   0.056  -0.002
  0.057  -0.007   0.001  -0.008   0.000
 -0.427   0.056  -0.008   0.061  -0.002
  0.015  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1243: real time      0.1243
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1112: real time      0.1112
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.70780    -2.37510    17.49760     0.09103    -2.67343    -0.68603
  Hartree     8.75952     8.79357    10.82742     0.00916    -0.26897    -0.06902
  E(xc)      -6.11956    -6.11610    -5.90927     0.00095    -0.02794    -0.00717
  Local     -16.17858   -16.39413   -29.26799    -0.05865     1.72248     0.44201
  n-local    -5.67675    -5.69498    -6.78215    -0.00500     0.14687     0.03769
  augment     0.30137     0.29977     0.20546    -0.00045     0.01272     0.00328
  Kinetic    21.58549    21.47340    14.77940    -0.03079     0.90407     0.23200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02657    -0.00382     1.36023     0.00626    -0.18419    -0.04725
  in kB      -0.04258    -0.00613     2.17933     0.01003    -0.29511    -0.07571
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.037       0.070       2.181       0.031      -0.283      -0.072

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.725E+00 0.283E+01 -.213E+02   -.990E+00 -.386E+01 0.291E+02   0.196E+00 0.763E+00 -.575E+01   0.969E-07 -.127E-06 -.711E-05
   -.725E+00 -.283E+01 0.213E+02   0.990E+00 0.386E+01 -.291E+02   -.196E+00 -.763E+00 0.575E+01   -.146E-06 -.111E-05 0.766E-05
 -----------------------------------------------------------------------------------------------
   0.764E-07 0.145E-05 -.705E-06   0.000E+00 0.000E+00 0.000E+00   -.789E-07 0.497E-06 -.483E-07   -.491E-07 -.124E-05 0.553E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98819      4.95399      5.34676        -0.068504     -0.267511      2.015314
      5.01181      5.04601      4.65324         0.068504      0.267511     -2.015314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443806 eV

  energy  without entropy=       -6.72443806  energy(sigma->0) =       -6.72443806
 d Force =-0.1137532E-05[ 0.367E-03,-0.369E-03]  d Energy =-0.2860141E-05 0.172E-05
 d Force =-0.3412061E-05[ 0.531E-02,-0.531E-02]  d Ewald  =-0.3412824E-05 0.764E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.026142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.36 K)
  nose potential ES     =        -0.001910
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3098: real time      1.3115


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0741
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.1181: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4111: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1821427E-05  (-0.6325987E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11080E-04    rms(broyden)= 0.10598E-04
  rms(prec ) = 0.26748E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470687
  -Hartree energ DENC   =       -28.38033760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679489
  PAW double counting   =        26.91922763      -26.97879212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10972180
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443571 eV

  energy without entropy =       -6.72443571  energy(sigma->0) =       -6.72443571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7336213E-06  (-0.1848015E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470687
  -Hartree energ DENC   =       -28.38040370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680256
  PAW double counting   =        26.91931595      -26.97888079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966377
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443644 eV

  energy without entropy =       -6.72443644  energy(sigma->0) =       -6.72443644


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3799     alpha+bet : -0.0552

 val. band max:      -10.5548318849   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738311914   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3810006935
 Fermi energy:       -10.4755049280

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1738      0.00000
      3       0.5291      0.00000
      4       0.9666      0.00000
      5       0.9782      0.00000
      6       1.3331      0.00000
      7       1.3741      0.00000
      8       1.3794      0.00000
      9       1.9625      0.00000
     10       2.2810      0.00000
     11       2.2950      0.00000
     12       2.7168      0.00000
     13       2.7361      0.00000
     14       2.7544      0.00000
     15       2.8251      0.00000
     16       2.8525      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001   0.011  -0.000
 -4.041  -6.881  -0.002   0.022  -0.001
 -0.001  -0.002  -0.336  -0.003   0.000
  0.011   0.022  -0.003  -0.312  -0.001
 -0.000  -0.001   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.047  -0.428   0.012
 -0.392   0.052  -0.006   0.057  -0.002
  0.047  -0.006   0.001  -0.007   0.000
 -0.428   0.057  -0.007   0.062  -0.002
  0.012  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1245: real time      0.1246
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1226: real time      0.1226
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71534    -2.48283    17.61287     0.06262    -2.23914    -0.56669
  Hartree     8.75876     8.78256    10.83923     0.00630    -0.22528    -0.05701
  E(xc)      -6.11963    -6.11721    -5.90806     0.00065    -0.02340    -0.00592
  Local     -16.17371   -16.32435   -29.34269    -0.04035     1.44267     0.36512
  n-local    -5.67635    -5.68909    -6.78847    -0.00344     0.12301     0.03113
  augment     0.30141     0.30025     0.20492    -0.00031     0.01066     0.00271
  Kinetic    21.58807    21.50973    14.74060    -0.02118     0.75721     0.19164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02704    -0.01119     1.36816     0.00430    -0.15426    -0.03903
  in kB      -0.04333    -0.01793     2.19203     0.00689    -0.24716    -0.06253
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.038       0.058       2.193       0.028      -0.237      -0.060

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.598E+00 0.236E+01 -.214E+02   -.815E+00 -.322E+01 0.292E+02   0.161E+00 0.637E+00 -.577E+01   -.102E-05 -.160E-06 0.716E-05
   -.598E+00 -.236E+01 0.214E+02   0.815E+00 0.322E+01 -.292E+02   -.161E+00 -.637E+00 0.577E+01   -.589E-06 0.132E-05 -.717E-05
 -----------------------------------------------------------------------------------------------
   0.693E-06 -.493E-06 0.407E-06   0.000E+00 0.000E+00 0.000E+00   0.144E-06 -.168E-06 -.255E-07   -.161E-05 0.116E-05 -.131E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99027      4.96157      5.34775        -0.056397     -0.223394      2.021017
      5.00973      5.03843      4.65225         0.056396      0.223395     -2.021017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443644 eV

  energy  without entropy=       -6.72443644  energy(sigma->0) =       -6.72443644
 d Force =-0.7909684E-06[ 0.365E-03,-0.366E-03]  d Energy =-0.1615687E-05 0.825E-06
 d Force =-0.2922197E-05[ 0.526E-02,-0.527E-02]  d Ewald  =-0.2922851E-05 0.654E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1529: real time      0.1529


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724436  see above
  kinetic energy EKIN   =         0.025935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.97 K)
  nose potential ES     =        -0.001706
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3002: real time      1.3020


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0756
    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
    CHARGE:  cpu time      0.1040: real time      0.1040
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4065: real time      0.4066

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2315784E-05  (-0.5636348E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.80238E-05    rms(broyden)= 0.74841E-05
  rms(prec ) = 0.11932E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470929
  -Hartree energ DENC   =       -28.38053883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681623
  PAW double counting   =        26.91719568      -26.97676127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954555
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443803 eV

  energy without entropy =       -6.72443803  energy(sigma->0) =       -6.72443803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1551864E-06  (-0.2154223E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470929
  -Hartree energ DENC   =       -28.38052046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681312
  PAW double counting   =        26.91712427      -26.97668961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956122
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443818 eV

  energy without entropy =       -6.72443818  energy(sigma->0) =       -6.72443818


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3697     alpha+bet : -0.0552

 val. band max:      -10.5547806102   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647940506   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3899865596
 Fermi energy:       -10.4753629755

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1648      0.00000
      3       0.5295      0.00000
      4       0.9726      0.00000
      5       0.9799      0.00000
      6       1.3607      0.00000
      7       1.3726      0.00000
      8       1.3904      0.00000
      9       1.9702      0.00000
     10       2.2907      0.00000
     11       2.3023      0.00000
     12       2.7235      0.00000
     13       2.7364      0.00000
     14       2.7581      0.00000
     15       2.8538      0.00000
     16       2.8679      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001   0.011  -0.000
 -4.041  -6.881  -0.002   0.022  -0.000
 -0.001  -0.002  -0.336  -0.002   0.000
  0.011   0.022  -0.002  -0.312  -0.001
 -0.000  -0.000   0.000  -0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.038  -0.429   0.009
 -0.392   0.052  -0.005   0.057  -0.001
  0.038  -0.005   0.000  -0.005   0.000
 -0.429   0.057  -0.005   0.062  -0.001
  0.009  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1224: real time      0.1224
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1199: 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      -2.72141    -2.57109    17.70721     0.03953    -1.80204    -0.44660
  Hartree     8.75812     8.77351    10.84887     0.00398    -0.18130    -0.04493
  E(xc)      -6.11971    -6.11815    -5.90709     0.00041    -0.01883    -0.00467
  Local     -16.16976   -16.26715   -29.40378    -0.02547     1.16105     0.28774
  n-local    -5.67601    -5.68424    -6.79362    -0.00217     0.09900     0.02454
  augment     0.30145     0.30066     0.20448    -0.00019     0.00858     0.00214
  Kinetic    21.59007    21.53943    14.70877    -0.01337     0.60940     0.15103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02751    -0.01729     1.37460     0.00273    -0.12415    -0.03076
  in kB      -0.04408    -0.02770     2.20235     0.00437    -0.19891    -0.04928
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.038       0.048       2.203       0.025      -0.191      -0.047

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.470E+00 0.190E+01 -.214E+02   -.641E+00 -.259E+01 0.292E+02   0.127E+00 0.512E+00 -.578E+01   0.596E-06 0.106E-05 -.112E-04
   -.470E+00 -.190E+01 0.214E+02   0.641E+00 0.259E+01 -.292E+02   -.127E+00 -.512E+00 0.578E+01   -.100E-06 -.157E-05 0.114E-04
 -----------------------------------------------------------------------------------------------
   -.149E-06 0.142E-06 -.711E-06   0.000E+00 0.000E+00 0.000E+00   -.170E-08 -.115E-07 -.774E-07   0.496E-06 -.508E-06 0.179E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99235      4.96915      5.34855        -0.044334     -0.179313      2.025734
      5.00765      5.03085      4.65145         0.044334      0.179313     -2.025734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443818 eV

  energy  without entropy=       -6.72443818  energy(sigma->0) =       -6.72443818
 d Force = 0.4534178E-07[ 0.363E-03,-0.363E-03]  d Energy = 0.1737349E-05-0.169E-05
 d Force =-0.2415212E-05[ 0.522E-02,-0.523E-02]  d Ewald  =-0.2415752E-05 0.539E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.025730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.58 K)
  nose potential ES     =        -0.001500
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700159 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      0.0748: 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      1.3075: real time      1.3094


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0734
    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
    CHARGE:  cpu time      0.1043: real time      0.1042
    MIXING:  cpu time      0.1181: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4040: real time      0.4041

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1679334E-06  (-0.6532489E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.11070E-04    rms(broyden)= 0.10677E-04
  rms(prec ) = 0.20200E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471118
  -Hartree energ DENC   =       -28.38048118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680114
  PAW double counting   =        26.91522906      -26.97479286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443819 eV

  energy without entropy =       -6.72443819  energy(sigma->0) =       -6.72443819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1783: real time      0.1783

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3053020E-06  (-0.3974954E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471118
  -Hartree energ DENC   =       -28.38051620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680683
  PAW double counting   =        26.91535578      -26.97492011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443850 eV

  energy without entropy =       -6.72443850  energy(sigma->0) =       -6.72443850


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3666     alpha+bet : -0.0552

 val. band max:      -10.5547812055   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1603734223   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3944077831
 Fermi energy:       -10.4751367188

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1604      0.00000
      3       0.5310      0.00000
      4       0.9752      0.00000
      5       0.9855      0.00000
      6       1.3290      0.00000
      7       1.3800      0.00000
      8       1.4199      0.00000
      9       1.9671      0.00000
     10       2.2781      0.00000
     11       2.2931      0.00000
     12       2.7274      0.00000
     13       2.7406      0.00000
     14       2.7626      0.00000
     15       2.8520      0.00000
     16       2.9063      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.001   0.011  -0.000
 -4.041  -6.881  -0.001   0.022  -0.000
 -0.001  -0.001  -0.336  -0.002   0.000
  0.011   0.022  -0.002  -0.312  -0.000
 -0.000  -0.000   0.000  -0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.029  -0.430   0.007
 -0.392   0.052  -0.004   0.057  -0.001
  0.029  -0.004   0.000  -0.004   0.000
 -0.430   0.057  -0.004   0.062  -0.001
  0.007  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1229: real time      0.1229
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1109: real time      0.1110
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.72603    -2.63995    17.78068     0.02175    -1.36304    -0.32602
  Hartree     8.75765     8.76646    10.85640     0.00219    -0.13713    -0.03280
  E(xc)      -6.11975    -6.11885    -5.90632     0.00023    -0.01424    -0.00341
  Local     -16.16678   -16.22253   -29.45139    -0.01401     0.87820     0.21005
  n-local    -5.67576    -5.68048    -6.79765    -0.00119     0.07488     0.01791
  augment     0.30148     0.30100     0.20414    -0.00009     0.00650     0.00156
  Kinetic    21.59164    21.56266    14.68401    -0.00735     0.46094     0.11025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02780    -0.02196     1.37962     0.00151    -0.09390    -0.02245
  in kB      -0.04454    -0.03518     2.21040     0.00243    -0.15044    -0.03597
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.041       2.211       0.023      -0.144      -0.034

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.342E+00 0.143E+01 -.215E+02   -.467E+00 -.195E+01 0.293E+02   0.925E-01 0.387E+00 -.579E+01   -.234E-06 -.323E-06 0.148E-04
   -.342E+00 -.143E+01 0.215E+02   0.467E+00 0.195E+01 -.293E+02   -.925E-01 -.387E+00 0.579E+01   0.530E-07 0.928E-06 -.152E-04
 -----------------------------------------------------------------------------------------------
   -.692E-07 -.103E-07 0.771E-06   0.000E+00 0.000E+00 0.000E+00   0.528E-07 -.299E-07 0.758E-07   -.181E-06 0.605E-06 -.392E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99443      4.97670      5.34918        -0.032308     -0.135326      2.029351
      5.00557      5.02330      4.65082         0.032308      0.135327     -2.029350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443850 eV

  energy  without entropy=       -6.72443850  energy(sigma->0) =       -6.72443850
 d Force = 0.9218623E-06[ 0.361E-03,-0.359E-03]  d Energy = 0.3180490E-06 0.604E-06
 d Force =-0.1895601E-05[ 0.518E-02,-0.519E-02]  d Ewald  =-0.1896019E-05 0.419E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1537


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.025528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.24 K)
  nose potential ES     =        -0.001296
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 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      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3020: real time      1.3036


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0756
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1023: real time      0.1023
    MIXING:  cpu time      0.1176: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4111: real time      0.4113

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9655661E-06  (-0.3476091E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.17458E-04    rms(broyden)= 0.17210E-04
  rms(prec ) = 0.27890E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471255
  -Hartree energ DENC   =       -28.38072545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683652
  PAW double counting   =        26.91488472      -26.97445110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443916 eV

  energy without entropy =       -6.72443916  energy(sigma->0) =       -6.72443916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1643: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3360843E-06  (-0.1902688E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471255
  -Hartree energ DENC   =       -28.38062278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682218
  PAW double counting   =        26.91466809      -26.97423364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947233
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443950 eV

  energy without entropy =       -6.72443950  energy(sigma->0) =       -6.72443950


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3658     alpha+bet : -0.0552

 val. band max:      -10.5547361640   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1600686281   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3946675359
 Fermi energy:       -10.4751004519

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1601      0.00000
      3       0.5306      0.00000
      4       0.9750      0.00000
      5       0.9857      0.00000
      6       1.3339      0.00000
      7       1.3785      0.00000
      8       1.4198      0.00000
      9       1.9738      0.00000
     10       2.2757      0.00000
     11       2.2923      0.00000
     12       2.7274      0.00000
     13       2.7433      0.00000
     14       2.7612      0.00000
     15       2.8581      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
 -2.344  -4.041  -0.000   0.011  -0.000
 -4.041  -6.881  -0.001   0.022  -0.000
 -0.000  -0.001  -0.336  -0.001   0.000
  0.011   0.022  -0.001  -0.311  -0.000
 -0.000  -0.000   0.000  -0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.019  -0.430   0.004
 -0.392   0.052  -0.003   0.057  -0.001
  0.019  -0.003   0.000  -0.003   0.000
 -0.430   0.057  -0.003   0.062  -0.001
  0.004  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1230: real time      0.1230
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.72918    -2.68949    17.83338     0.00925    -0.92301    -0.20521
  Hartree     8.75731     8.76137    10.86178     0.00093    -0.09286    -0.02065
  E(xc)      -6.11980    -6.11939    -5.90579     0.00010    -0.00965    -0.00214
  Local     -16.16472   -16.19043   -29.48550    -0.00596     0.59469     0.13221
  n-local    -5.67558    -5.67776    -6.80052    -0.00051     0.05071     0.01127
  augment     0.30148     0.30125     0.20389    -0.00004     0.00440     0.00098
  Kinetic    21.59265    21.57930    14.66622    -0.00312     0.31214     0.06940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02810    -0.02540     1.38321     0.00065    -0.06358    -0.01413
  in kB      -0.04502    -0.04070     2.21615     0.00104    -0.10187    -0.02265
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.035       2.216       0.022      -0.097      -0.021

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.215E+00 0.968E+00 -.215E+02   -.294E+00 -.132E+01 0.293E+02   0.581E-01 0.261E+00 -.580E+01   0.871E-06 0.110E-05 -.153E-04
   -.215E+00 -.968E+00 0.215E+02   0.294E+00 0.132E+01 -.293E+02   -.581E-01 -.261E+00 0.580E+01   0.618E-07 -.165E-05 0.159E-04
 -----------------------------------------------------------------------------------------------
   -.691E-06 0.554E-06 -.845E-06   0.000E+00 0.000E+00 0.000E+00   -.298E-06 0.223E-06 -.546E-07   0.933E-06 -.552E-06 0.586E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99650      4.98424      5.34963        -0.020318     -0.091495      2.031991
      5.00350      5.01576      4.65037         0.020318      0.091496     -2.031991
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443950 eV

  energy  without entropy=       -6.72443950  energy(sigma->0) =       -6.72443950
 d Force = 0.1268227E-05[ 0.358E-03,-0.355E-03]  d Energy = 0.9963484E-06 0.272E-06
 d Force =-0.1367664E-05[ 0.514E-02,-0.515E-02]  d Ewald  =-0.1367962E-05 0.298E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: 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  =        -6.724439  see above
  kinetic energy EKIN   =         0.025334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.99 K)
  nose potential ES     =        -0.001097
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0722: real time      0.0722
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.2970: real time      1.2989


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1049
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4251: real time      0.4252

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1560270E-05  (-0.2292387E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11573E-04    rms(broyden)= 0.11204E-04
  rms(prec ) = 0.18558E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471339
  -Hartree energ DENC   =       -28.38046577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680150
  PAW double counting   =        26.91383538      -26.97339963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961202
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444072 eV

  energy without entropy =       -6.72444072  energy(sigma->0) =       -6.72444072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0554
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1637: real time      0.1638

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1434711E-06  (-0.3312621E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471339
  -Hartree energ DENC   =       -28.38049145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680546
  PAW double counting   =        26.91392793      -26.97349251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959011
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444086 eV

  energy without entropy =       -6.72444086  energy(sigma->0) =       -6.72444086


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3658     alpha+bet : -0.0552

 val. band max:      -10.5547950541   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1610806259   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3937144282
 Fermi energy:       -10.4753012620

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1611      0.00000
      3       0.5302      0.00000
      4       0.9759      0.00000
      5       0.9813      0.00000
      6       1.3560      0.00000
      7       1.3756      0.00000
      8       1.4017      0.00000
      9       1.9883      0.00000
     10       2.2790      0.00000
     11       2.2897      0.00000
     12       2.7315      0.00000
     13       2.7403      0.00000
     14       2.7578      0.00000
     15       2.8644      0.00000
     16       2.8808      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041  -0.000   0.011  -0.000
 -4.041  -6.881  -0.001   0.022  -0.000
 -0.000  -0.001  -0.336  -0.001   0.000
  0.011   0.022  -0.001  -0.311  -0.000
 -0.000  -0.000   0.000  -0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.010  -0.431   0.002
 -0.392   0.052  -0.001   0.057  -0.000
  0.010  -0.001   0.000  -0.001   0.000
 -0.431   0.057  -0.001   0.062  -0.000
  0.002  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1257: real time      0.1258
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1211: real time      0.1211
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1189: 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      -2.73090    -2.71984    17.86545     0.00199    -0.48281    -0.08439
  Hartree     8.75716     8.75828    10.86508     0.00020    -0.04858    -0.00849
  E(xc)      -6.11980    -6.11968    -5.90544     0.00002    -0.00505    -0.00088
  Local     -16.16362   -16.17078   -29.50631    -0.00128     0.31108     0.05437
  n-local    -5.67550    -5.67611    -6.80229    -0.00011     0.02652     0.00464
  augment     0.30148     0.30142     0.20373    -0.00001     0.00230     0.00040
  Kinetic    21.59329    21.58957    14.65547    -0.00067     0.16328     0.02854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02815    -0.02739     1.38544     0.00014    -0.03326    -0.00581
  in kB      -0.04510    -0.04388     2.21972     0.00022    -0.05328    -0.00931
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.031       2.220       0.021      -0.051      -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
 -----------------------------------------------------------------------------------------------
   0.884E-01 0.506E+00 -.215E+02   -.121E+00 -.690E+00 0.293E+02   0.239E-01 0.137E+00 -.580E+01   0.660E-06 0.845E-06 0.158E-04
   -.884E-01 -.506E+00 0.215E+02   0.121E+00 0.690E+00 -.293E+02   -.239E-01 -.137E+00 0.580E+01   0.142E-06 -.828E-06 -.165E-04
 -----------------------------------------------------------------------------------------------
   -.279E-06 -.184E-06 0.865E-06   0.000E+00 0.000E+00 0.000E+00   -.690E-07 -.645E-07 0.124E-06   0.801E-06 0.169E-07 -.688E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99856      4.99177      5.34990        -0.008353     -0.047814      2.033518
      5.00144      5.00823      4.65010         0.008353      0.047813     -2.033517
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444086 eV

  energy  without entropy=       -6.72444086  energy(sigma->0) =       -6.72444086
 d Force = 0.9779146E-06[ 0.355E-03,-0.353E-03]  d Energy = 0.1367657E-05-0.390E-06
 d Force =-0.8354612E-06[ 0.510E-02,-0.511E-02]  d Ewald  =-0.8356455E-06 0.184E-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  =        -6.724441  see above
  kinetic energy EKIN   =         0.025150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.85 K)
  nose potential ES     =        -0.000907
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 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      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3225: real time      1.3245


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4119

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4045714E-06  (-0.1885572E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.11063E-04    rms(broyden)= 0.10688E-04
  rms(prec ) = 0.18784E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471369
  -Hartree energ DENC   =       -28.38054099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681990
  PAW double counting   =        26.91420203      -26.97376820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444032 eV

  energy without entropy =       -6.72444032  energy(sigma->0) =       -6.72444032


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4039802E-06  (-0.7416610E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471369
  -Hartree energ DENC   =       -28.38051525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681497
  PAW double counting   =        26.91407913      -26.97364485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444072 eV

  energy without entropy =       -6.72444072  energy(sigma->0) =       -6.72444072


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3766     alpha+bet : -0.0552

 val. band max:      -10.5547874196   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1710635883   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3837238313
 Fermi energy:       -10.4754303007

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1711      0.00000
      3       0.5282      0.00000
      4       0.9690      0.00000
      5       0.9791      0.00000
      6       1.3431      0.00000
      7       1.3739      0.00000
      8       1.3814      0.00000
      9       1.9667      0.00000
     10       2.2815      0.00000
     11       2.2967      0.00000
     12       2.7190      0.00000
     13       2.7351      0.00000
     14       2.7561      0.00000
     15       2.8344      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
 -2.344  -4.041  -0.000   0.011   0.000
 -4.041  -6.881  -0.000   0.022   0.000
 -0.000  -0.000  -0.336  -0.000  -0.000
  0.011   0.022  -0.000  -0.311   0.000
  0.000   0.000  -0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392   0.001  -0.431  -0.001
 -0.392   0.052  -0.000   0.057   0.000
  0.001  -0.000   0.000  -0.000  -0.000
 -0.431   0.057  -0.000   0.063   0.000
 -0.001   0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1220: real time      0.1220
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1100: real time      0.1100
    FORHAR:  cpu time      0.0160: 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      -2.73118    -2.73116    17.87705    -0.00008    -0.04323     0.03621
  Hartree     8.75712     8.75713    10.86626    -0.00001    -0.00435     0.00364
  E(xc)      -6.11981    -6.11981    -5.90533    -0.00000    -0.00045     0.00038
  Local     -16.16344   -16.16346   -29.51381     0.00005     0.02785    -0.02333
  n-local    -5.67548    -5.67548    -6.80292     0.00000     0.00238    -0.00199
  augment     0.30148     0.30148     0.20368     0.00000     0.00021    -0.00017
  Kinetic    21.59337    21.59335    14.65157     0.00002     0.01462    -0.01225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02820    -0.02821     1.38625    -0.00001    -0.00298     0.00250
  in kB      -0.04518    -0.04519     2.22101    -0.00002    -0.00478     0.00400
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.040       0.029       2.221       0.020      -0.004       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
 -----------------------------------------------------------------------------------------------
   -.379E-01 0.453E-01 -.215E+02   0.518E-01 -.618E-01 0.293E+02   -.102E-01 0.122E-01 -.581E+01   -.108E-07 0.251E-06 -.135E-04
   0.379E-01 -.453E-01 0.215E+02   -.518E-01 0.618E-01 -.293E+02   0.102E-01 -.122E-01 0.581E+01   -.681E-08 -.282E-06 0.146E-04
 -----------------------------------------------------------------------------------------------
   0.483E-06 -.435E-06 -.156E-05   0.000E+00 0.000E+00 0.000E+00   0.211E-06 -.172E-06 -.232E-06   -.176E-07 -.313E-07 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00062      4.99926      5.35000         0.003586     -0.004284      2.034108
      4.99938      5.00074      4.65000        -0.003586      0.004284     -2.034108
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444072 eV

  energy  without entropy=       -6.72444072  energy(sigma->0) =       -6.72444072
 d Force = 0.3579216E-06[ 0.351E-03,-0.351E-03]  d Energy =-0.1440624E-06 0.502E-06
 d Force =-0.3028769E-06[ 0.507E-02,-0.507E-02]  d Ewald  =-0.3029462E-06 0.693E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724441  see above
  kinetic energy EKIN   =         0.024977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.84 K)
  nose potential ES     =        -0.000728
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.2968: real time      1.2985


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0576: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1062: real time      0.1062
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4231: real time      0.4233

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5403653E-06  (-0.2580314E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.18206E-04    rms(broyden)= 0.18011E-04
  rms(prec ) = 0.27765E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38029584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678397
  PAW double counting   =        26.91363973      -26.97320324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10976428
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443978 eV

  energy without entropy =       -6.72443978  energy(sigma->0) =       -6.72443978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1793: real time      0.1794

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4201490E-06  (-0.1236600E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471346
  -Hartree energ DENC   =       -28.38036619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679315
  PAW double counting   =        26.91380810      -26.97337231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10970283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444020 eV

  energy without entropy =       -6.72444020  energy(sigma->0) =       -6.72444020


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3749     alpha+bet : -0.0552

 val. band max:      -10.5548514161   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1692959408   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3855554753
 Fermi energy:       -10.4754991912

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1693      0.00000
      3       0.5304      0.00000
      4       0.9706      0.00000
      5       0.9781      0.00000
      6       1.3518      0.00000
      7       1.3645      0.00000
      8       1.3879      0.00000
      9       1.9597      0.00000
     10       2.2913      0.00000
     11       2.3002      0.00000
     12       2.7209      0.00000
     13       2.7363      0.00000
     14       2.7571      0.00000
     15       2.8416      0.00000
     16       2.8568      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011   0.000
 -4.041  -6.881   0.000   0.022   0.000
  0.000   0.000  -0.336   0.000   0.000
  0.011   0.022   0.000  -0.311   0.000
  0.000   0.000   0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.008  -0.431  -0.003
 -0.392   0.052   0.001   0.057   0.000
 -0.008   0.001   0.000   0.001   0.000
 -0.431   0.057   0.001   0.062   0.000
 -0.003   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1240: real time      0.1241
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1114: real time      0.1115
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.73005    -2.72362    17.86838     0.00301     0.39496     0.15639
  Hartree     8.75726     8.75792    10.86539     0.00030     0.03973     0.01573
  E(xc)      -6.11977    -6.11971    -5.90539     0.00003     0.00412     0.00163
  Local     -16.16418   -16.16836   -29.50823    -0.00194    -0.25447    -0.10076
  n-local    -5.67556    -5.67591    -6.80246    -0.00017    -0.02170    -0.00859
  augment     0.30148     0.30145     0.20372    -0.00001    -0.00188    -0.00074
  Kinetic    21.59304    21.59086    14.65454    -0.00102    -0.13356    -0.05288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02804    -0.02761     1.38570     0.00020     0.02721     0.01077
  in kB      -0.04492    -0.04424     2.22013     0.00033     0.04360     0.01726
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.030       2.220       0.021       0.043       0.017

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.164E+00 -.414E+00 -.215E+02   0.224E+00 0.565E+00 0.293E+02   -.443E-01 -.112E+00 -.580E+01   0.126E-06 0.128E-05 0.248E-04
   0.164E+00 0.414E+00 0.215E+02   -.224E+00 -.565E+00 -.293E+02   0.443E-01 0.112E+00 0.580E+01   -.574E-06 -.118E-05 -.263E-04
 -----------------------------------------------------------------------------------------------
   0.134E-06 0.207E-06 0.228E-05   0.000E+00 0.000E+00 0.000E+00   -.443E-07 0.603E-07 0.245E-06   -.448E-06 0.976E-07 -.150E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00267      5.00674      5.34993         0.015489      0.039131      2.033626
      4.99733      4.99326      4.65007        -0.015490     -0.039130     -2.033625
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444020 eV

  energy  without entropy=       -6.72444020  energy(sigma->0) =       -6.72444020
 d Force =-0.1532936E-06[ 0.349E-03,-0.349E-03]  d Energy =-0.5241964E-06 0.371E-06
 d Force = 0.2264788E-06[ 0.504E-02,-0.504E-02]  d Ewald  = 0.2265244E-06-0.455E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724440  see above
  kinetic energy EKIN   =         0.024818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.00 K)
  nose potential ES     =        -0.000564
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3272: real time      1.3291


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1060: real time      0.1060
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4232: real time      0.4233

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.9059991E-07  (-0.2186560E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.25653E-04    rms(broyden)= 0.25486E-04
  rms(prec ) = 0.34188E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471271
  -Hartree energ DENC   =       -28.38082746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685504
  PAW double counting   =        26.91527622      -26.97484438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443968 eV

  energy without entropy =       -6.72443968  energy(sigma->0) =       -6.72443968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0570: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1786

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2187862E-06  (-0.3672014E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471271
  -Hartree energ DENC   =       -28.38068861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683489
  PAW double counting   =        26.91488567      -26.97445236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10941864
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443990 eV

  energy without entropy =       -6.72443990  energy(sigma->0) =       -6.72443990


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3712     alpha+bet : -0.0552

 val. band max:      -10.5547093215   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1645529880   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3901563335
 Fermi energy:       -10.4751437511

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1646      0.00000
      3       0.5324      0.00000
      4       0.9752      0.00000
      5       0.9777      0.00000
      6       1.3308      0.00000
      7       1.3861      0.00000
      8       1.3987      0.00000
      9       1.9528      0.00000
     10       2.2870      0.00000
     11       2.2980      0.00000
     12       2.7297      0.00000
     13       2.7349      0.00000
     14       2.7572      0.00000
     15       2.8404      0.00000
     16       2.8930      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.000   0.011   0.000
 -4.041  -6.881   0.001   0.022   0.000
  0.000   0.001  -0.336   0.001   0.000
  0.011   0.022   0.001  -0.311   0.000
  0.000   0.000   0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.017  -0.430  -0.006
 -0.392   0.052   0.002   0.057   0.001
 -0.017   0.002   0.000   0.003   0.000
 -0.430   0.057   0.003   0.062   0.001
 -0.006   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1250: real time      0.1250
    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      0.0163: 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      -2.72752    -2.69741    17.83963     0.01119     0.83104     0.27593
  Hartree     8.75748     8.76056    10.86240     0.00113     0.08361     0.02776
  E(xc)      -6.11980    -6.11949    -5.90574     0.00012     0.00868     0.00288
  Local     -16.16580   -16.18530   -29.48952    -0.00721    -0.53543    -0.17778
  n-local    -5.67567    -5.67732    -6.80085    -0.00061    -0.04566    -0.01516
  augment     0.30147     0.30130     0.20386    -0.00005    -0.00396    -0.00132
  Kinetic    21.59206    21.58192    14.66412    -0.00378    -0.28103    -0.09331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02803    -0.02600     1.38365     0.00078     0.05725     0.01901
  in kB      -0.04492    -0.04166     2.21685     0.00125     0.09173     0.03045
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.032       2.217       0.021       0.089       0.030

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.289E+00 -.871E+00 -.215E+02   0.395E+00 0.119E+01 0.293E+02   -.782E-01 -.235E+00 -.580E+01   -.694E-06 -.551E-06 -.504E-04
   0.289E+00 0.871E+00 0.215E+02   -.395E+00 -.119E+01 -.293E+02   0.782E-01 0.235E+00 0.580E+01   -.210E-06 0.539E-06 0.546E-04
 -----------------------------------------------------------------------------------------------
   0.455E-06 -.385E-06 -.561E-05   0.000E+00 0.000E+00 0.000E+00   0.226E-06 -.690E-07 -.688E-06   -.904E-06 -.121E-07 0.417E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00471      5.01418      5.34968         0.027325      0.082369      2.032318
      4.99529      4.98582      4.65032        -0.027325     -0.082370     -2.032320
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443990 eV

  energy  without entropy=       -6.72443990  energy(sigma->0) =       -6.72443990
 d Force =-0.6873916E-06[ 0.346E-03,-0.347E-03]  d Energy =-0.2919627E-06-0.395E-06
 d Force = 0.7492170E-06[ 0.501E-02,-0.500E-02]  d Ewald  = 0.7493711E-06-0.154E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.024676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.36 K)
  nose potential ES     =        -0.000417
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3277: real time      1.3296


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0425: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4043: real time      0.4045

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1514786E-05  (-0.2273509E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.26832E-04    rms(broyden)= 0.26703E-04
  rms(prec ) = 0.35049E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471145
  -Hartree energ DENC   =       -28.38030254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677578
  PAW double counting   =        26.91447719      -26.97403898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10974749
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443817 eV

  energy without entropy =       -6.72443817  energy(sigma->0) =       -6.72443817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1784: real time      0.1785

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3103378E-06  (-0.4978915E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41471145
  -Hartree energ DENC   =       -28.38041614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679283
  PAW double counting   =        26.91486996      -26.97443318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964983
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443848 eV

  energy without entropy =       -6.72443848  energy(sigma->0) =       -6.72443848


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3695     alpha+bet : -0.0552

 val. band max:      -10.5548249133   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1625362797   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3922886336
 Fermi energy:       -10.4751849567

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1625      0.00000
      3       0.5321      0.00000
      4       0.9734      0.00000
      5       0.9832      0.00000
      6       1.3213      0.00000
      7       1.3807      0.00000
      8       1.4181      0.00000
      9       1.9591      0.00000
     10       2.2808      0.00000
     11       2.2956      0.00000
     12       2.7264      0.00000
     13       2.7427      0.00000
     14       2.7577      0.00000
     15       2.8361      0.00000
     16       2.9054      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.011   0.000
 -4.041  -6.881   0.001   0.022   0.000
  0.001   0.001  -0.336   0.002   0.000
  0.011   0.022   0.002  -0.311   0.000
  0.000   0.000   0.000   0.000  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.027  -0.430  -0.008
 -0.392   0.052   0.004   0.057   0.001
 -0.027   0.004   0.000   0.004   0.000
 -0.430   0.057   0.004   0.062   0.001
 -0.008   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1234: real time      0.1234
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1195: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72360    -2.65273    17.79104     0.02441     1.26432     0.39466
  Hartree     8.75791     8.76516    10.85748     0.00246     0.12720     0.03971
  E(xc)      -6.11971    -6.11897    -5.90620     0.00026     0.01321     0.00412
  Local     -16.16836   -16.21426   -29.45813    -0.01573    -0.81460    -0.25428
  n-local    -5.67590    -5.67979    -6.79823    -0.00134    -0.06946    -0.02168
  augment     0.30146     0.30106     0.20409    -0.00011    -0.00603    -0.00189
  Kinetic    21.59087    21.56701    14.68056    -0.00825    -0.42755    -0.13346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02758    -0.02278     1.38036     0.00170     0.08710     0.02718
  in kB      -0.04419    -0.03649     2.21158     0.00272     0.13955     0.04355
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.039       0.037       2.212       0.023       0.135       0.042

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.414E+00 -.133E+01 -.215E+02   0.565E+00 0.181E+01 0.293E+02   -.112E+00 -.358E+00 -.579E+01   0.641E-06 0.201E-05 0.388E-04
   0.414E+00 0.133E+01 0.215E+02   -.565E+00 -.181E+01 -.293E+02   0.112E+00 0.358E+00 0.579E+01   -.793E-06 -.257E-05 -.434E-04
 -----------------------------------------------------------------------------------------------
   0.310E-06 0.699E-06 0.601E-05   0.000E+00 0.000E+00 0.000E+00   0.675E-07 0.159E-06 0.760E-06   -.153E-06 -.554E-06 -.458E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00674      5.02160      5.34927         0.039109      0.125495      2.029824
      4.99326      4.97840      4.65073        -0.039109     -0.125495     -2.029822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443848 eV

  energy  without entropy=       -6.72443848  energy(sigma->0) =       -6.72443848
 d Force =-0.1149130E-05[ 0.344E-03,-0.346E-03]  d Energy =-0.1423235E-05 0.274E-06
 d Force = 0.1262238E-05[ 0.498E-02,-0.498E-02]  d Ewald  = 0.1262503E-05-0.265E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.024553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.93 K)
  nose potential ES     =        -0.000289
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3023: real time      1.3041


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1042: real time      0.1042
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4202: real time      0.4205

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5498864E-06  (-0.2957611E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.19235E-04    rms(broyden)= 0.19020E-04
  rms(prec ) = 0.26275E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470969
  -Hartree energ DENC   =       -28.38078377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684709
  PAW double counting   =        26.91738170      -26.97694932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10932943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443762 eV

  energy without entropy =       -6.72443762  energy(sigma->0) =       -6.72443762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1563060E-06  (-0.4899121E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470969
  -Hartree energ DENC   =       -28.38067931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683225
  PAW double counting   =        26.91706654      -26.97663299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443778 eV

  energy without entropy =       -6.72443778  energy(sigma->0) =       -6.72443778


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3631     alpha+bet : -0.0552

 val. band max:      -10.5547101920   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1584528248   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3962573672
 Fermi energy:       -10.4751162688

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1585      0.00000
      3       0.5308      0.00000
      4       0.9760      0.00000
      5       0.9829      0.00000
      6       1.3508      0.00000
      7       1.3800      0.00000
      8       1.4126      0.00000
      9       1.9857      0.00000
     10       2.2809      0.00000
     11       2.2933      0.00000
     12       2.7308      0.00000
     13       2.7426      0.00000
     14       2.7583      0.00000
     15       2.8689      0.00000
     16       2.8978      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.011   0.000
 -4.041  -6.881   0.002   0.022   0.001
  0.001   0.002  -0.336   0.002   0.000
  0.011   0.022   0.002  -0.312   0.001
  0.000   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.036  -0.429  -0.011
 -0.392   0.052   0.005   0.057   0.001
 -0.036   0.005   0.000   0.005   0.000
 -0.429   0.057   0.005   0.062   0.002
 -0.011   0.001   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1229: real time      0.1229
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1113: real time      0.1114
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.71831    -2.58980    17.72282     0.04261     1.69416     0.51239
  Hartree     8.75842     8.77157    10.85045     0.00429     0.17044     0.05155
  E(xc)      -6.11970    -6.11836    -5.90695     0.00045     0.01770     0.00535
  Local     -16.17176   -16.25501   -29.41386    -0.02745    -1.09153    -0.33013
  n-local    -5.67617    -5.68321    -6.79446    -0.00234    -0.09307    -0.02815
  augment     0.30143     0.30075     0.20441    -0.00020    -0.00807    -0.00245
  Kinetic    21.58897    21.54569    14.70345    -0.01441    -0.57291    -0.17327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02738    -0.01863     1.37561     0.00295     0.11672     0.03529
  in kB      -0.04387    -0.02985     2.20397     0.00472     0.18701     0.05654
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.038       0.043       2.204       0.025       0.181       0.055

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.539E+00 -.178E+01 -.214E+02   0.735E+00 0.243E+01 0.292E+02   -.146E+00 -.481E+00 -.578E+01   -.669E-06 -.365E-05 -.374E-04
   0.539E+00 0.178E+01 0.214E+02   -.735E+00 -.243E+01 -.292E+02   0.146E+00 0.481E+00 0.578E+01   0.137E-05 0.346E-05 0.422E-04
 -----------------------------------------------------------------------------------------------
   -.381E-06 0.124E-06 -.662E-05   0.000E+00 0.000E+00 0.000E+00   -.107E-06 0.785E-07 -.820E-06   0.701E-06 -.191E-06 0.487E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00877      5.02900      5.34869         0.050854      0.168510      2.026552
      4.99123      4.97100      4.65131        -0.050854     -0.168510     -2.026554
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443778 eV

  energy  without entropy=       -6.72443778  energy(sigma->0) =       -6.72443778
 d Force =-0.9239551E-06[ 0.343E-03,-0.345E-03]  d Energy =-0.7039182E-06-0.220E-06
 d Force = 0.1762632E-05[ 0.496E-02,-0.495E-02]  d Ewald  = 0.1763001E-05-0.369E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724438  see above
  kinetic energy EKIN   =         0.024451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.74 K)
  nose potential ES     =        -0.000182
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0736: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3075: real time      1.3100


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4143: real time      0.4144

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1063746E-05  (-0.4665786E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.26000E-04    rms(broyden)= 0.25856E-04
  rms(prec ) = 0.37161E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470744
  -Hartree energ DENC   =       -28.38016195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676287
  PAW double counting   =        26.91780520      -26.97736659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10986995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443656 eV

  energy without entropy =       -6.72443656  energy(sigma->0) =       -6.72443656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1642: real time      0.1643

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2896703E-06  (-0.1363123E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470744
  -Hartree energ DENC   =       -28.38030363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678273
  PAW double counting   =        26.91823577      -26.97779875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10974684
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443685 eV

  energy without entropy =       -6.72443685  energy(sigma->0) =       -6.72443685


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3762     alpha+bet : -0.0552

 val. band max:      -10.5548734189   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712655021   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3836079168
 Fermi energy:       -10.4755356880

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1713      0.00000
      3       0.5268      0.00000
      4       0.9732      0.00000
      5       0.9772      0.00000
      6       1.3596      0.00000
      7       1.3611      0.00000
      8       1.3778      0.00000
      9       1.9774      0.00000
     10       2.2722      0.00000
     11       2.2888      0.00000
     12       2.7248      0.00000
     13       2.7321      0.00000
     14       2.7557      0.00000
     15       2.8398      0.00000
     16       2.8543      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.011   0.000
 -4.041  -6.881   0.002   0.022   0.001
  0.001   0.002  -0.336   0.003   0.000
  0.011   0.022   0.003  -0.312   0.001
  0.000   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.045  -0.428  -0.013
 -0.392   0.052   0.006   0.057   0.002
 -0.045   0.006   0.001   0.006   0.000
 -0.428   0.057   0.006   0.062   0.002
 -0.013   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1217: real time      0.1218
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1194: 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      -2.71167    -2.50882    17.63520     0.06573     2.11993     0.62894
  Hartree     8.75914     8.77990    10.84154     0.00661     0.21328     0.06328
  E(xc)      -6.11957    -6.11746    -5.90781     0.00069     0.02215     0.00657
  Local     -16.17609   -16.30750   -29.35719    -0.04235    -1.36586    -0.40522
  n-local    -5.67656    -5.68767    -6.78970    -0.00361    -0.11646    -0.03455
  augment     0.30139     0.30037     0.20482    -0.00032    -0.01009    -0.00301
  Kinetic    21.58688    21.51855    14.73308    -0.02223    -0.71690    -0.21269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02673    -0.01289     1.36968     0.00452     0.14605     0.04332
  in kB      -0.04283    -0.02065     2.19447     0.00725     0.23399     0.06940
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.037       0.051       2.195       0.027       0.227       0.067

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.663E+00 -.223E+01 -.214E+02   0.905E+00 0.305E+01 0.292E+02   -.179E+00 -.603E+00 -.577E+01   0.220E-05 0.583E-05 0.551E-04
   0.663E+00 0.223E+01 0.214E+02   -.905E+00 -.305E+01 -.292E+02   0.179E+00 0.603E+00 0.577E+01   -.146E-05 -.571E-05 -.632E-04
 -----------------------------------------------------------------------------------------------
   -.802E-07 0.255E-06 0.104E-04   0.000E+00 0.000E+00 0.000E+00   -.693E-07 -.102E-06 0.128E-05   0.737E-06 0.118E-06 -.813E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01079      5.03636      5.34794         0.062562      0.211378      2.022096
      4.98921      4.96364      4.65206        -0.062561     -0.211378     -2.022093
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443685 eV

  energy  without entropy=       -6.72443685  energy(sigma->0) =       -6.72443685
 d Force =-0.1905125E-06[ 0.342E-03,-0.343E-03]  d Energy =-0.9303813E-06 0.740E-06
 d Force = 0.2247822E-05[ 0.494E-02,-0.493E-02]  d Ewald  = 0.2248289E-05-0.467E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724437  see above
  kinetic energy EKIN   =         0.024372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.82 K)
  nose potential ES     =        -0.000098
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0720: real time      0.0720
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2953: real time      1.2970


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4276

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7599255E-06  (-0.8516731E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.34059E-04    rms(broyden)= 0.33945E-04
  rms(prec ) = 0.44932E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470472
  -Hartree energ DENC   =       -28.38080645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685805
  PAW double counting   =        26.92268437      -26.98225342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10931102
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443732 eV

  energy without entropy =       -6.72443732  energy(sigma->0) =       -6.72443732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    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      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3485554E-06  (-0.2136442E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470472
  -Hartree energ DENC   =       -28.38062984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683136
  PAW double counting   =        26.92209077      -26.98165778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443766 eV

  energy without entropy =       -6.72443766  energy(sigma->0) =       -6.72443766


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3789     alpha+bet : -0.0552

 val. band max:      -10.5547316645   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735647464   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3811669181
 Fermi energy:       -10.4754013518

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1736      0.00000
      3       0.5263      0.00000
      4       0.9706      0.00000
      5       0.9782      0.00000
      6       1.3465      0.00000
      7       1.3652      0.00000
      8       1.3767      0.00000
      9       1.9717      0.00000
     10       2.2728      0.00000
     11       2.2905      0.00000
     12       2.7197      0.00000
     13       2.7331      0.00000
     14       2.7562      0.00000
     15       2.8302      0.00000
     16       2.8532      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.001   0.011   0.000
 -4.041  -6.881   0.003   0.022   0.001
  0.001   0.003  -0.336   0.003   0.000
  0.011   0.022   0.003  -0.312   0.001
  0.000   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.054  -0.427  -0.016
 -0.392   0.052   0.007   0.056   0.002
 -0.054   0.007   0.001   0.008   0.000
 -0.427   0.056   0.008   0.061   0.002
 -0.016   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1240: real time      0.1240
    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      0.0161: real time      0.0161
    MIXING:  cpu time      0.1174: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70370    -2.40999    17.52840     0.09371     2.54103     0.74415
  Hartree     8.75991     8.78997    10.83055     0.00943     0.25565     0.07487
  E(xc)      -6.11955    -6.11649    -5.90897     0.00098     0.02655     0.00778
  Local     -16.18122   -16.37150   -29.28789    -0.06038    -1.63717    -0.47945
  n-local    -5.67696    -5.69305    -6.78381    -0.00514    -0.13960    -0.04088
  augment     0.30134     0.29992     0.20531    -0.00046    -0.01209    -0.00355
  Kinetic    21.58404    21.48510    14.76896    -0.03169    -0.85929    -0.25165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02640    -0.00631     1.36228     0.00645     0.17508     0.05126
  in kB      -0.04229    -0.01011     2.18262     0.01033     0.28050     0.08213
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.037       0.061       2.184       0.030       0.272       0.080

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.786E+00 -.269E+01 -.213E+02   0.107E+01 0.366E+01 0.291E+02   -.212E+00 -.725E+00 -.576E+01   -.101E-05 -.527E-05 -.430E-04
   0.786E+00 0.269E+01 0.213E+02   -.107E+01 -.366E+01 -.291E+02   0.212E+00 0.725E+00 0.576E+01   0.214E-05 0.602E-05 0.530E-04
 -----------------------------------------------------------------------------------------------
   -.128E-05 -.204E-05 -.128E-04   0.000E+00 0.000E+00 0.000E+00   -.319E-06 -.295E-06 -.156E-05   0.113E-05 0.750E-06 0.999E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01280      5.04370      5.34703         0.074251      0.254093      2.016908
      4.98720      4.95630      4.65297        -0.074252     -0.254094     -2.016912
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000002     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443766 eV

  energy  without entropy=       -6.72443766  energy(sigma->0) =       -6.72443766
 d Force = 0.7617916E-06[ 0.342E-03,-0.341E-03]  d Energy = 0.8188106E-06-0.570E-07
 d Force = 0.2715319E-05[ 0.493E-02,-0.492E-02]  d Ewald  = 0.2715880E-05-0.561E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724438  see above
  kinetic energy EKIN   =         0.024317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.18 K)
  nose potential ES     =        -0.000039
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    WAVPRE:  cpu time      0.0739: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3137: real time      1.3161


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0747
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1066
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4215: real time      0.4217

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2364022E-05  (-0.1023295E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.19053E-04    rms(broyden)= 0.18854E-04
  rms(prec ) = 0.23727E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470156
  -Hartree energ DENC   =       -28.38025372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677536
  PAW double counting   =        26.92438694      -26.98394933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10978693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443968 eV

  energy without entropy =       -6.72443968  energy(sigma->0) =       -6.72443968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1707: real time      0.1708

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1245113E-06  (-0.5647109E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41470156
  -Hartree energ DENC   =       -28.38036174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679058
  PAW double counting   =        26.92471501      -26.98427849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10969315
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443980 eV

  energy without entropy =       -6.72443980  energy(sigma->0) =       -6.72443980


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3689     alpha+bet : -0.0552

 val. band max:      -10.5548465769   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1639953399   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3908512370
 Fermi energy:       -10.4754327085

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1640      0.00000
      3       0.5289      0.00000
      4       0.9739      0.00000
      5       0.9813      0.00000
      6       1.3613      0.00000
      7       1.3747      0.00000
      8       1.3890      0.00000
      9       1.9722      0.00000
     10       2.2886      0.00000
     11       2.3016      0.00000
     12       2.7233      0.00000
     13       2.7374      0.00000
     14       2.7608      0.00000
     15       2.8530      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
 -2.344  -4.041   0.002   0.011   0.000
 -4.041  -6.881   0.003   0.022   0.001
  0.002   0.003  -0.335   0.004   0.000
  0.011   0.022   0.004  -0.312   0.001
  0.000   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.063  -0.426  -0.018
 -0.392   0.052   0.008   0.056   0.002
 -0.063   0.008   0.001   0.009   0.000
 -0.426   0.056   0.009   0.061   0.003
 -0.018   0.002   0.000   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1219: real time      0.1219
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.69441    -2.29352    17.40263     0.12649     2.95690     0.85785
  Hartree     8.76090     8.80193    10.81773     0.01273     0.29749     0.08631
  E(xc)      -6.11940    -6.11523    -5.91024     0.00132     0.03089     0.00896
  Local     -16.18726   -16.44699   -29.20650    -0.08150    -1.90511    -0.55271
  n-local    -5.67749    -5.69946    -6.77696    -0.00694    -0.16244    -0.04713
  augment     0.30129     0.29941     0.20591    -0.00061    -0.01407    -0.00409
  Kinetic    21.58104    21.44599    14.81141    -0.04277    -0.99993    -0.29010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02559     0.00188     1.35372     0.00871     0.20372     0.05909
  in kB      -0.04099     0.00302     2.16890     0.01396     0.32639     0.09468
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.036       0.074       2.170       0.033       0.316       0.092

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.909E+00 -.313E+01 -.213E+02   0.124E+01 0.428E+01 0.290E+02   -.246E+00 -.846E+00 -.574E+01   0.170E-05 0.634E-05 0.310E-04
   0.909E+00 0.313E+01 0.213E+02   -.124E+01 -.428E+01 -.290E+02   0.246E+00 0.846E+00 0.574E+01   -.222E-05 -.718E-05 -.387E-04
 -----------------------------------------------------------------------------------------------
   0.605E-06 0.144E-05 0.106E-04   0.000E+00 0.000E+00 0.000E+00   0.954E-07 0.191E-06 0.133E-05   -.516E-06 -.844E-06 -.767E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01480      5.05101      5.34595         0.085910      0.296574      2.010521
      4.98520      4.94899      4.65405        -0.085910     -0.296573     -2.010516
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443980 eV

  energy  without entropy=       -6.72443980  energy(sigma->0) =       -6.72443980
 d Force = 0.1300475E-05[ 0.342E-03,-0.339E-03]  d Energy = 0.2139978E-05-0.840E-06
 d Force = 0.3162865E-05[ 0.492E-02,-0.491E-02]  d Ewald  = 0.3163518E-05-0.653E-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  =        -6.724440  see above
  kinetic energy EKIN   =         0.024286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.82 K)
  nose potential ES     =        -0.000004
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700158 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0736: real time      0.0740
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3122: real time      1.3146


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0754
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4213: real time      0.4214

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4245183E-07  (-0.1063394E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.12355E-04    rms(broyden)= 0.12049E-04
  rms(prec ) = 0.24882E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469797
  -Hartree energ DENC   =       -28.38063443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682799
  PAW double counting   =        26.92941967      -26.98898536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443964 eV

  energy without entropy =       -6.72443964  energy(sigma->0) =       -6.72443964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2691590E-06  (-0.1324754E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469797
  -Hartree energ DENC   =       -28.38056096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681731
  PAW double counting   =        26.92924164      -26.98880672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951558
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443991 eV

  energy without entropy =       -6.72443991  energy(sigma->0) =       -6.72443991


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3735     alpha+bet : -0.0552

 val. band max:      -10.5547577886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1666107185   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3881470701
 Fermi energy:       -10.4752051691

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1666      0.00000
      3       0.5322      0.00000
      4       0.9743      0.00000
      5       0.9773      0.00000
      6       1.3279      0.00000
      7       1.3837      0.00000
      8       1.3961      0.00000
      9       1.9498      0.00000
     10       2.2840      0.00000
     11       2.2949      0.00000
     12       2.7289      0.00000
     13       2.7334      0.00000
     14       2.7559      0.00000
     15       2.8363      0.00000
     16       2.8908      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.011   0.001
 -4.041  -6.881   0.004   0.022   0.001
  0.002   0.004  -0.335   0.004   0.000
  0.011   0.022   0.004  -0.312   0.001
  0.001   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.072  -0.424  -0.021
 -0.392   0.052   0.009   0.056   0.003
 -0.072   0.009   0.002   0.010   0.000
 -0.424   0.056   0.010   0.061   0.003
 -0.021   0.003   0.000   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1239: real time      0.1239
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.68382    -2.15960    17.25811     0.16402     3.36694     0.96990
  Hartree     8.76196     8.81562    10.80290     0.01650     0.33874     0.09758
  E(xc)      -6.11932    -6.11387    -5.91177     0.00171     0.03518     0.01013
  Local     -16.19411   -16.53373   -29.11282    -0.10568    -2.16929    -0.62490
  n-local    -5.67806    -5.70677    -6.76903    -0.00900    -0.18497    -0.05328
  augment     0.30122     0.29879     0.20659    -0.00079    -0.01603    -0.00462
  Kinetic    21.57739    21.40079    14.86004    -0.05546    -1.13859    -0.32799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02498     0.01097     1.34376     0.01131     0.23198     0.06682
  in kB      -0.04003     0.01757     2.15294     0.01812     0.37167     0.10706
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.035       0.088       2.155       0.037       0.360       0.104

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.103E+01 -.358E+01 -.212E+02   0.141E+01 0.489E+01 0.289E+02   -.279E+00 -.967E+00 -.572E+01   -.839E-06 -.561E-06 -.152E-04
   0.103E+01 0.358E+01 0.212E+02   -.141E+01 -.489E+01 -.289E+02   0.279E+00 0.967E+00 0.572E+01   0.307E-06 0.174E-05 0.223E-04
 -----------------------------------------------------------------------------------------------
   0.118E-06 -.175E-05 -.902E-05   0.000E+00 0.000E+00 0.000E+00   0.112E-06 -.316E-06 -.115E-05   -.532E-06 0.118E-05 0.709E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01679      5.05829      5.34470         0.097520      0.338862      2.003348
      4.98321      4.94171      4.65530        -0.097520     -0.338863     -2.003351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443991 eV

  energy  without entropy=       -6.72443991  energy(sigma->0) =       -6.72443991
 d Force = 0.1147718E-05[ 0.341E-03,-0.339E-03]  d Energy = 0.1021959E-06 0.105E-05
 d Force = 0.3588147E-05[ 0.491E-02,-0.491E-02]  d Ewald  = 0.3588887E-05-0.740E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1541: 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  =        -6.724440  see above
  kinetic energy EKIN   =         0.024279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.74 K)
  nose potential ES     =         0.000004
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3090: real time      1.3106


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1074
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4272: real time      0.4273

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1038783E-05  (-0.1303340E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.14017E-04    rms(broyden)= 0.13768E-04
  rms(prec ) = 0.33730E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469399
  -Hartree energ DENC   =       -28.38051545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680996
  PAW double counting   =        26.93331062      -26.99287460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954954
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443860 eV

  energy without entropy =       -6.72443860  energy(sigma->0) =       -6.72443860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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
    --------------------------------------------
      LOOP:  cpu time      0.1713: real time      0.1714

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5006478E-06  (-0.5446672E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41469399
  -Hartree energ DENC   =       -28.38057739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681925
  PAW double counting   =        26.93347528      -26.99303978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949688
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443910 eV

  energy without entropy =       -6.72443910  energy(sigma->0) =       -6.72443910


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3753     alpha+bet : -0.0552

 val. band max:      -10.5547484418   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679425629   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3868058790
 Fermi energy:       -10.4751827240

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1679      0.00000
      3       0.5329      0.00000
      4       0.9722      0.00000
      5       0.9778      0.00000
      6       1.3193      0.00000
      7       1.3811      0.00000
      8       1.4014      0.00000
      9       1.9455      0.00000
     10       2.2800      0.00000
     11       2.2915      0.00000
     12       2.7263      0.00000
     13       2.7359      0.00000
     14       2.7535      0.00000
     15       2.8306      0.00000
     16       2.8930      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.011   0.001
 -4.041  -6.881   0.004   0.022   0.001
  0.002   0.004  -0.335   0.005   0.000
  0.011   0.022   0.005  -0.312   0.001
  0.001   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.081  -0.423  -0.023
 -0.392   0.052   0.011   0.056   0.003
 -0.081   0.011   0.002   0.011   0.001
 -0.423   0.056   0.011   0.060   0.003
 -0.023   0.003   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1217: real time      0.1217
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1113: real time      0.1113
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1185: real time      0.1185
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67194    -2.00842    17.09505     0.20625     3.77057     1.08013
  Hartree     8.76318     8.83109    10.78622     0.02075     0.37935     0.10867
  E(xc)      -6.11920    -6.11230    -5.91347     0.00215     0.03940     0.01129
  Local     -16.20180   -16.63167   -29.00720    -0.13288    -2.42935    -0.69592
  n-local    -5.67870    -5.71505    -6.76011    -0.01132    -0.20714    -0.05934
  augment     0.30116     0.29807     0.20736    -0.00097    -0.01796    -0.00515
  Kinetic    21.57341    21.34989    14.91497    -0.06974    -1.27508    -0.36526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02415     0.02135     1.33256     0.01424     0.25979     0.07441
  in kB      -0.03869     0.03421     2.13499     0.02282     0.41622     0.11922
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.033       0.104       2.138       0.042       0.403       0.116

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+01 -.403E+01 -.211E+02   0.157E+01 0.550E+01 0.288E+02   -.312E+00 -.109E+01 -.569E+01   -.120E-05 -.123E-05 -.165E-04
   0.115E+01 0.403E+01 0.211E+02   -.157E+01 -.550E+01 -.288E+02   0.312E+00 0.109E+01 0.569E+01   -.200E-06 -.671E-07 0.113E-04
 -----------------------------------------------------------------------------------------------
   0.118E-05 0.128E-05 0.663E-05   0.000E+00 0.000E+00 0.000E+00   0.319E-06 0.155E-06 0.837E-06   -.140E-05 -.130E-05 -.516E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01878      5.06555      5.34329         0.109055      0.380947      1.995130
      4.98122      4.93445      4.65671        -0.109055     -0.380947     -1.995128
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443910 eV

  energy  without entropy=       -6.72443910  energy(sigma->0) =       -6.72443910
 d Force = 0.2507948E-06[ 0.340E-03,-0.340E-03]  d Energy =-0.8072944E-06 0.106E-05
 d Force = 0.3988891E-05[ 0.492E-02,-0.491E-02]  d Ewald  = 0.3979871E-05 0.902E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.024295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.93 K)
  nose potential ES     =        -0.000013
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0723: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3170: real time      1.3186


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1076: real time      0.1076
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4267: real time      0.4268

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1316799E-06  (-0.1298470E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.11349E-04    rms(broyden)= 0.11028E-04
  rms(prec ) = 0.25808E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468963
  -Hartree energ DENC   =       -28.38060874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682351
  PAW double counting   =        26.93753941      -26.99710402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946468
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443847 eV

  energy without entropy =       -6.72443847  energy(sigma->0) =       -6.72443847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1712: real time      0.1713

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3436650E-06  (-0.1421078E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468963
  -Hartree energ DENC   =       -28.38055637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681601
  PAW double counting   =        26.93747061      -26.99703502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443881 eV

  energy without entropy =       -6.72443881  energy(sigma->0) =       -6.72443881


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3728     alpha+bet : -0.0552

 val. band max:      -10.5547550429   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1658394836   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3889155593
 Fermi energy:       -10.4751833649

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1658      0.00000
      3       0.5324      0.00000
      4       0.9733      0.00000
      5       0.9786      0.00000
      6       1.3249      0.00000
      7       1.3841      0.00000
      8       1.4020      0.00000
      9       1.9514      0.00000
     10       2.2843      0.00000
     11       2.2938      0.00000
     12       2.7272      0.00000
     13       2.7363      0.00000
     14       2.7553      0.00000
     15       2.8344      0.00000
     16       2.8940      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.002   0.011   0.001
 -4.041  -6.881   0.005   0.022   0.001
  0.002   0.005  -0.335   0.005   0.000
  0.011   0.022   0.005  -0.313   0.001
  0.001   0.001   0.000   0.001  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.090  -0.421  -0.026
 -0.392   0.052   0.012   0.056   0.003
 -0.090   0.012   0.003   0.013   0.001
 -0.421   0.056   0.013   0.060   0.004
 -0.026   0.003   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1395: real time      0.1395
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1215: real time      0.1215
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1181: real time      0.1182
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65879    -1.84020    16.91368     0.25311     4.16721     1.18839
  Hartree     8.76452     8.84830    10.76766     0.02546     0.41925     0.11956
  E(xc)      -6.11906    -6.11054    -5.91536     0.00264     0.04354     0.01242
  Local     -16.21031   -16.74065   -28.88970    -0.16307    -2.68490    -0.76567
  n-local    -5.67942    -5.72426    -6.75018    -0.01389    -0.22893    -0.06529
  augment     0.30109     0.29725     0.20820    -0.00119    -0.01985    -0.00566
  Kinetic    21.56896    21.29321    14.97606    -0.08558    -1.40921    -0.40187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02326     0.03286     1.32010     0.01748     0.28712     0.08188
  in kB      -0.03727     0.05265     2.11503     0.02800     0.46002     0.13118
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.032       0.122       2.118       0.047       0.445       0.127

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.128E+01 -.447E+01 -.210E+02   0.174E+01 0.610E+01 0.287E+02   -.344E+00 -.121E+01 -.567E+01   -.988E-06 -.885E-06 -.121E-04
   0.128E+01 0.447E+01 0.210E+02   -.174E+01 -.610E+01 -.287E+02   0.344E+00 0.121E+01 0.567E+01   0.827E-08 0.458E-06 0.125E-04
 -----------------------------------------------------------------------------------------------
   0.368E-06 0.148E-06 -.476E-06   0.000E+00 0.000E+00 0.000E+00   0.103E-06 0.571E-07 -.112E-06   -.980E-06 -.426E-06 0.462E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02075      5.07278      5.34172         0.120534      0.422892      1.985993
      4.97925      4.92722      4.65828        -0.120534     -0.422892     -1.985993
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443881 eV

  energy  without entropy=       -6.72443881  energy(sigma->0) =       -6.72443881
 d Force =-0.8647681E-06[ 0.339E-03,-0.341E-03]  d Energy =-0.2886628E-06-0.576E-06
 d Force = 0.4362970E-05[ 0.492E-02,-0.491E-02]  d Ewald  = 0.4363867E-05-0.897E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.024335
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.39 K)
  nose potential ES     =        -0.000056
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 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      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3561: real time      1.3579


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0742
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.1193: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4177: real time      0.4177

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4479807E-06  (-0.1103875E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.77633E-05    rms(broyden)= 0.72913E-05
  rms(prec ) = 0.14091E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468492
  -Hartree energ DENC   =       -28.38040733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679795
  PAW double counting   =        26.94072300      -27.00028714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443802 eV

  energy without entropy =       -6.72443802  energy(sigma->0) =       -6.72443802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1637

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1645485E-06  (-0.2176964E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41468492
  -Hartree energ DENC   =       -28.38046539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680599
  PAW double counting   =        26.94080386      -27.00036830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10958569
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443818 eV

  energy without entropy =       -6.72443818  energy(sigma->0) =       -6.72443818


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3735     alpha+bet : -0.0552

 val. band max:      -10.5547928453   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1687553650   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3860374802
 Fermi energy:       -10.4754255797

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1688      0.00000
      3       0.5270      0.00000
      4       0.9743      0.00000
      5       0.9787      0.00000
      6       1.3578      0.00000
      7       1.3671      0.00000
      8       1.3816      0.00000
      9       1.9764      0.00000
     10       2.2816      0.00000
     11       2.2952      0.00000
     12       2.7243      0.00000
     13       2.7340      0.00000
     14       2.7588      0.00000
     15       2.8418      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
 -2.344  -4.041   0.003   0.011   0.001
 -4.041  -6.881   0.005   0.022   0.001
  0.003   0.005  -0.335   0.005   0.000
  0.011   0.022   0.005  -0.313   0.002
  0.001   0.001   0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.098  -0.418  -0.028
 -0.392   0.052   0.013   0.055   0.004
 -0.098   0.013   0.003   0.014   0.001
 -0.418   0.055   0.014   0.059   0.004
 -0.028   0.004   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1241: real time      0.1242
    FORLOC:  cpu time      0.0095: real time      0.0095
    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      0.1180: real time      0.1180
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64439    -1.65513    16.71420     0.30454     4.55627     1.29452
  Hartree     8.76600     8.86725    10.74725     0.03064     0.45840     0.13024
  E(xc)      -6.11890    -6.10860    -5.91742     0.00318     0.04761     0.01353
  Local     -16.21964   -16.86055   -28.76049    -0.19621    -2.93557    -0.83405
  n-local    -5.68021    -5.73439    -6.73927    -0.01672    -0.25030    -0.07112
  augment     0.30101     0.29633     0.20913    -0.00144    -0.02170    -0.00617
  Kinetic    21.56415    21.23090    15.04327    -0.10298    -1.54079    -0.43777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02223     0.04555     1.30641     0.02101     0.31392     0.08919
  in kB      -0.03562     0.07298     2.09310     0.03366     0.50295     0.14289
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.030       0.142       2.097       0.053       0.486       0.138

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E+01 -.491E+01 -.209E+02   0.191E+01 0.671E+01 0.285E+02   -.377E+00 -.133E+01 -.564E+01   0.722E-06 0.142E-05 0.585E-05
   0.140E+01 0.491E+01 0.209E+02   -.191E+01 -.671E+01 -.285E+02   0.377E+00 0.133E+01 0.564E+01   -.261E-06 -.108E-05 -.472E-05
 -----------------------------------------------------------------------------------------------
   -.718E-06 -.701E-06 -.165E-05   0.000E+00 0.000E+00 0.000E+00   -.152E-06 -.150E-06 -.162E-06   0.460E-06 0.341E-06 0.113E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02272      5.07998      5.33998         0.131969      0.464722      1.975846
      4.97728      4.92002      4.66002        -0.131969     -0.464723     -1.975847
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443818 eV

  energy  without entropy=       -6.72443818  energy(sigma->0) =       -6.72443818
 d Force =-0.1518362E-05[ 0.340E-03,-0.343E-03]  d Energy =-0.6270971E-06-0.891E-06
 d Force = 0.4708420E-05[ 0.493E-02,-0.492E-02]  d Ewald  = 0.4709388E-05-0.969E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724438  see above
  kinetic energy EKIN   =         0.024397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.12 K)
  nose potential ES     =        -0.000124
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 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      0.0722: real time      0.0723
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3017: real time      1.3034


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0750
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1124
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      0.4204: real time      0.4205

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4996949E-05  (-0.1778697E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.15730E-04    rms(broyden)= 0.15504E-04
  rms(prec ) = 0.44238E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467989
  -Hartree energ DENC   =       -28.38042987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680807
  PAW double counting   =        26.94293596      -27.00250071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961280
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443302 eV

  energy without entropy =       -6.72443302  energy(sigma->0) =       -6.72443302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1632: real time      0.1632

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8321054E-06  (-0.8652613E-08)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467989
  -Hartree energ DENC   =       -28.38037992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679896
  PAW double counting   =        26.94277167      -27.00233596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10965494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443385 eV

  energy without entropy =       -6.72443385  energy(sigma->0) =       -6.72443385


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.5548274681   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1796518280   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3751756401
 Fermi energy:       -10.4755424977

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1797      0.00000
      3       0.5234      0.00000
      4       0.9697      0.00000
      5       0.9773      0.00000
      6       1.3384      0.00000
      7       1.3566      0.00000
      8       1.3718      0.00000
      9       1.9682      0.00000
     10       2.2615      0.00000
     11       2.2826      0.00000
     12       2.7141      0.00000
     13       2.7298      0.00000
     14       2.7551      0.00000
     15       2.8173      0.00000
     16       2.8454      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.003   0.011   0.001
 -4.041  -6.881   0.006   0.021   0.002
  0.003   0.006  -0.334   0.006   0.000
  0.011   0.021   0.006  -0.313   0.002
  0.001   0.002   0.000   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.107  -0.416  -0.030
 -0.392   0.052   0.014   0.055   0.004
 -0.107   0.014   0.004   0.015   0.001
 -0.416   0.055   0.015   0.058   0.004
 -0.030   0.004   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1261: real time      0.1262
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1116: real time      0.1116
    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      -2.62875    -1.45341    16.49684     0.36050     4.93714     1.39836
  Hartree     8.76761     8.88790    10.72501     0.03627     0.49672     0.14069
  E(xc)      -6.11873    -6.10650    -5.91967     0.00377     0.05159     0.01461
  Local     -16.22978   -16.99123   -28.61968    -0.23227    -3.18096    -0.90096
  n-local    -5.68106    -5.74543    -6.72737    -0.01979    -0.27122    -0.07682
  augment     0.30092     0.29534     0.21015    -0.00171    -0.02352    -0.00666
  Kinetic    21.55888    21.16295    15.11648    -0.12191    -1.66958    -0.47288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02115     0.05937     1.29150     0.02486     0.34016     0.09635
  in kB      -0.03389     0.09511     2.06922     0.03983     0.54500     0.15436
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.029       0.163       2.074       0.059       0.527       0.149

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.152E+01 -.536E+01 -.208E+02   0.207E+01 0.731E+01 0.283E+02   -.410E+00 -.145E+01 -.561E+01   0.213E-05 0.348E-05 0.217E-04
   0.152E+01 0.536E+01 0.208E+02   -.207E+01 -.731E+01 -.283E+02   0.410E+00 0.145E+01 0.561E+01   -.898E-06 -.295E-05 -.217E-04
 -----------------------------------------------------------------------------------------------
   -.795E-06 -.575E-06 -.722E-06   0.000E+00 0.000E+00 0.000E+00   -.300E-06 -.186E-06 -.491E-07   0.124E-05 0.528E-06 0.359E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02468      5.08715      5.33808         0.143379      0.506488      1.964770
      4.97532      4.91285      4.66192        -0.143379     -0.506488     -1.964771
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443385 eV

  energy  without entropy=       -6.72443385  energy(sigma->0) =       -6.72443385
 d Force =-0.1082179E-05[ 0.342E-03,-0.344E-03]  d Energy =-0.4329392E-05 0.325E-05
 d Force = 0.5023127E-05[ 0.495E-02,-0.494E-02]  d Ewald  = 0.5024156E-05-0.103E-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  =        -6.724434  see above
  kinetic energy EKIN   =         0.024483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.11 K)
  nose potential ES     =        -0.000215
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3130: real time      1.3145


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0752
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4119: real time      0.4120

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5559430E-06  (-0.1895391E-06)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.14197E-04    rms(broyden)= 0.13919E-04
  rms(prec ) = 0.49139E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467459
  -Hartree energ DENC   =       -28.38039023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680140
  PAW double counting   =        26.94341524      -27.00297925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10964064
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443247 eV

  energy without entropy =       -6.72443247  energy(sigma->0) =       -6.72443247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0577: real time      0.0577
       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) :-0.8409530E-06  (-0.7192114E-09)
 number of electron       1.9999997 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41467459
  -Hartree energ DENC   =       -28.38041703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680388
  PAW double counting   =        26.94343858      -27.00300267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961707
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443331 eV

  energy without entropy =       -6.72443331  energy(sigma->0) =       -6.72443331


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3830     alpha+bet : -0.0552

 val. band max:      -10.5548085375   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778607332   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3769478043
 Fermi energy:       -10.4755102865

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1779      0.00000
      3       0.5237      0.00000
      4       0.9710      0.00000
      5       0.9776      0.00000
      6       1.3481      0.00000
      7       1.3546      0.00000
      8       1.3727      0.00000
      9       1.9714      0.00000
     10       2.2590      0.00000
     11       2.2793      0.00000
     12       2.7162      0.00000
     13       2.7294      0.00000
     14       2.7547      0.00000
     15       2.8267      0.00000
     16       2.8477      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.003   0.011   0.001
 -4.041  -6.881   0.006   0.021   0.002
  0.003   0.006  -0.334   0.006   0.001
  0.011   0.021   0.006  -0.313   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.116  -0.414  -0.033
 -0.392   0.052   0.015   0.055   0.004
 -0.116   0.015   0.005   0.016   0.001
 -0.414   0.055   0.016   0.058   0.005
 -0.033   0.004   0.001   0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1286: real time      0.1286
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1099: real time      0.1099
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1228: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61189    -1.23526    16.26182     0.42092     5.30923     1.49974
  Hartree     8.76933     8.91022    10.70096     0.04235     0.53415     0.15089
  E(xc)      -6.11856    -6.10423    -5.92213     0.00440     0.05547     0.01567
  Local     -16.24070   -17.13255   -28.46743    -0.27119    -3.42070    -0.96628
  n-local    -5.68198    -5.75737    -6.71451    -0.02311    -0.29165    -0.08239
  augment     0.30084     0.29430     0.21127    -0.00200    -0.02529    -0.00714
  Kinetic    21.55321    21.08948    15.19564    -0.14234    -1.79541    -0.50716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01999     0.07433     1.27536     0.02903     0.36581     0.10333
  in kB      -0.03204     0.11909     2.04335     0.04650     0.58609     0.16556
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.027       0.187       2.049       0.065       0.566       0.160

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.164E+01 -.579E+01 -.206E+02   0.223E+01 0.791E+01 0.282E+02   -.442E+00 -.156E+01 -.557E+01   0.237E-05 0.179E-05 0.214E-04
   0.164E+01 0.579E+01 0.206E+02   -.223E+01 -.791E+01 -.282E+02   0.442E+00 0.156E+01 0.557E+01   -.289E-06 -.172E-05 -.224E-04
 -----------------------------------------------------------------------------------------------
   -.136E-05 -.244E-06 0.113E-05   0.000E+00 0.000E+00 0.000E+00   -.440E-06 -.174E-06 0.158E-06   0.208E-05 0.697E-07 -.928E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02664      5.09430      5.33600         0.154749      0.548111      1.952715
      4.97336      4.90570      4.66400        -0.154749     -0.548111     -1.952714
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443331 eV

  energy  without entropy=       -6.72443331  energy(sigma->0) =       -6.72443331
 d Force = 0.1754370E-06[ 0.345E-03,-0.344E-03]  d Energy =-0.5470954E-06 0.723E-06
 d Force = 0.5305202E-05[ 0.497E-02,-0.496E-02]  d Ewald  = 0.5306289E-05-0.109E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1537: real time      0.1537


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724433  see above
  kinetic energy EKIN   =         0.024591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.37 K)
  nose potential ES     =        -0.000329
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0082
     LOOP+:  cpu time      1.3201: real time      1.3219


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4274: real time      0.4276

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6204906E-06  (-0.3816592E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.31134E-04    rms(broyden)= 0.31007E-04
  rms(prec ) = 0.64616E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466902
  -Hartree energ DENC   =       -28.38085871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685940
  PAW double counting   =        26.94292309      -27.00248835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10922273
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443185 eV

  energy without entropy =       -6.72443185  energy(sigma->0) =       -6.72443185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1198: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.3957: real time      0.3959

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1404616E-05  (-0.3364978E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.20377E-04    rms(broyden)= 0.20368E-04
  rms(prec ) = 0.52106E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4440
  2.4440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466902
  -Hartree energ DENC   =       -28.38073542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684174
  PAW double counting   =        26.94279859      -27.00236318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933042
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443325 eV

  energy without entropy =       -6.72443325  energy(sigma->0) =       -6.72443325


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1131
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4023: real time      0.4024

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3592934E-05  (-0.2470617E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.99579E-05    rms(broyden)= 0.99573E-05
  rms(prec ) = 0.26642E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1235
  1.5271  2.7200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466902
  -Hartree energ DENC   =       -28.38046405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680411
  PAW double counting   =        26.94264018      -27.00220356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956897
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443684 eV

  energy without entropy =       -6.72443684  energy(sigma->0) =       -6.72443684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1082: real time      0.1082
    MIXING:  cpu time      0.1217: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4015: real time      0.4017

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1696681E-05  (-0.1478853E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.49478E-05    rms(broyden)= 0.49477E-05
  rms(prec ) = 0.10205E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7761
  5.0170  0.9093  2.4019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466902
  -Hartree energ DENC   =       -28.38045543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680488
  PAW double counting   =        26.94281330      -27.00237741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957933
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443854 eV

  energy without entropy =       -6.72443854  energy(sigma->0) =       -6.72443854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1788

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2075405E-06  (-0.2364153E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466902
  -Hartree energ DENC   =       -28.38047586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680815
  PAW double counting   =        26.94284915      -27.00241351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443875 eV

  energy without entropy =       -6.72443875  energy(sigma->0) =       -6.72443875


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3674     alpha+bet : -0.0552

 val. band max:      -10.5547810679   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1626080741   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3921729938
 Fermi energy:       -10.4753477680

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1626      0.00000
      3       0.5284      0.00000
      4       0.9769      0.00000
      5       0.9810      0.00000
      6       1.3654      0.00000
      7       1.3723      0.00000
      8       1.3925      0.00000
      9       1.9706      0.00000
     10       2.2978      0.00000
     11       2.3031      0.00000
     12       2.7241      0.00000
     13       2.7365      0.00000
     14       2.7636      0.00000
     15       2.8539      0.00000
     16       2.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.003   0.011   0.001
 -4.041  -6.881   0.006   0.021   0.002
  0.003   0.006  -0.334   0.007   0.001
  0.011   0.021   0.007  -0.314   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.125  -0.411  -0.035
 -0.392   0.052   0.017   0.054   0.005
 -0.125   0.017   0.005   0.017   0.001
 -0.411   0.054   0.017   0.057   0.005
 -0.035   0.005   0.001   0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1242: real time      0.1242
    FORLOC:  cpu time      0.0105: real time      0.0105
    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      0.1212: 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      -2.59383    -1.00089    16.00938     0.48574     5.67192     1.59850
  Hartree     8.77117     8.93421    10.67511     0.04887     0.57064     0.16082
  E(xc)      -6.11838    -6.10180    -5.92476     0.00507     0.05927     0.01670
  Local     -16.25239   -17.28438   -28.30387    -0.31296    -3.65437    -1.02990
  n-local    -5.68296    -5.77020    -6.70069    -0.02667    -0.31157    -0.08781
  augment     0.30075     0.29321     0.21247    -0.00231    -0.02702    -0.00761
  Kinetic    21.54710    21.01049    15.28068    -0.16425    -1.91806    -0.54056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01878     0.09038     1.25806     0.03350     0.39080     0.11014
  in kB      -0.03009     0.14480     2.01563     0.05367     0.62614     0.17646
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.025       0.212       2.022       0.072       0.605       0.171

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.176E+01 -.623E+01 -.205E+02   0.240E+01 0.850E+01 0.280E+02   -.474E+00 -.168E+01 -.554E+01   0.891E-08 0.885E-06 -.413E-05
   0.176E+01 0.623E+01 0.205E+02   -.240E+01 -.850E+01 -.280E+02   0.474E+00 0.168E+01 0.554E+01   -.270E-06 -.675E-06 0.514E-05
 -----------------------------------------------------------------------------------------------
   0.161E-06 -.244E-06 -.103E-05   0.000E+00 0.000E+00 0.000E+00   0.734E-07 -.158E-07 -.151E-06   -.261E-06 0.210E-06 0.100E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02858      5.10142      5.33376         0.166068      0.589568      1.939697
      4.97142      4.89858      4.66624        -0.166068     -0.589568     -1.939697
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443875 eV

  energy  without entropy=       -6.72443875  energy(sigma->0) =       -6.72443875
 d Force = 0.1546272E-05[ 0.348E-03,-0.345E-03]  d Energy = 0.5440327E-05-0.389E-05
 d Force = 0.5552547E-05[ 0.499E-02,-0.498E-02]  d Ewald  = 0.5563481E-05-0.109E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724439  see above
  kinetic energy EKIN   =         0.024721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.88 K)
  nose potential ES     =        -0.000464
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700157 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.5309: real time      2.5332


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0495: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4148: real time      0.4149

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5624692E-08  (-0.3194595E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.31776E-04    rms(broyden)= 0.31694E-04
  rms(prec ) = 0.42137E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466326
  -Hartree energ DENC   =       -28.38014441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676790
  PAW double counting   =        26.94077394      -27.00033623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10984941
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443853 eV

  energy without entropy =       -6.72443853  energy(sigma->0) =       -6.72443853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1642: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8174551E-06  (-0.6868692E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41466326
  -Hartree energ DENC   =       -28.38027131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678449
  PAW double counting   =        26.94097896      -27.00054216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443935 eV

  energy without entropy =       -6.72443935  energy(sigma->0) =       -6.72443935


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3787     alpha+bet : -0.0552

 val. band max:      -10.5548695117   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1730240732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3818454385
 Fermi energy:       -10.4755028375

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1730      0.00000
      3       0.5257      0.00000
      4       0.9698      0.00000
      5       0.9817      0.00000
      6       1.3307      0.00000
      7       1.3773      0.00000
      8       1.3823      0.00000
      9       1.9601      0.00000
     10       2.2809      0.00000
     11       2.2962      0.00000
     12       2.7101      0.00000
     13       2.7368      0.00000
     14       2.7610      0.00000
     15       2.8239      0.00000
     16       2.8592      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.003   0.010   0.001
 -4.041  -6.881   0.007   0.021   0.002
  0.003   0.007  -0.334   0.007   0.001
  0.010   0.021   0.007  -0.314   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.134  -0.408  -0.038
 -0.392   0.052   0.018   0.054   0.005
 -0.134   0.018   0.006   0.018   0.002
 -0.408   0.054   0.018   0.056   0.005
 -0.038   0.005   0.002   0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1232: real time      0.1232
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1112: real time      0.1113
    FORHAR:  cpu time      0.0164: real time      0.0165
    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      -2.57458    -0.75053    15.73977     0.55489     6.02457     1.69445
  Hartree     8.77317     8.95986    10.64755     0.05583     0.60612     0.17048
  E(xc)      -6.11815    -6.09917    -5.92754     0.00580     0.06294     0.01770
  Local     -16.26487   -17.44659   -28.12926    -0.35751    -3.88159    -1.09172
  n-local    -5.68403    -5.78391    -6.68596    -0.03047    -0.33094    -0.09308
  augment     0.30067     0.29206     0.21377    -0.00264    -0.02870    -0.00807
  Kinetic    21.54069    20.92623    15.37155    -0.18764    -2.03731    -0.57300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01735     0.10768     1.23963     0.03826     0.41509     0.11675
  in kB      -0.02780     0.17252     1.98611     0.06130     0.66505     0.18705
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.023       0.239       1.994       0.080       0.642       0.181

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.188E+01 -.667E+01 -.204E+02   0.256E+01 0.910E+01 0.278E+02   -.506E+00 -.180E+01 -.550E+01   0.458E-05 0.166E-04 0.334E-04
   0.188E+01 0.667E+01 0.204E+02   -.256E+01 -.910E+01 -.278E+02   0.506E+00 0.180E+01 0.550E+01   -.513E-05 -.177E-04 -.361E-04
 -----------------------------------------------------------------------------------------------
   0.101E-05 0.105E-05 0.374E-05   0.000E+00 0.000E+00 0.000E+00   0.257E-06 0.607E-07 0.414E-06   -.551E-06 -.105E-05 -.269E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03052      5.10851      5.33135         0.177341      0.630829      1.925650
      4.96948      4.89149      4.66865        -0.177340     -0.630829     -1.925648
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443935 eV

  energy  without entropy=       -6.72443935  energy(sigma->0) =       -6.72443935
 d Force = 0.2788684E-05[ 0.351E-03,-0.345E-03]  d Energy = 0.6042899E-06 0.218E-05
 d Force = 0.5763260E-05[ 0.502E-02,-0.501E-02]  d Ewald  = 0.5764442E-05-0.118E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1520: real time      0.1521


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724439  see above
  kinetic energy EKIN   =         0.024871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.62 K)
  nose potential ES     =        -0.000618
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 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      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.2997: real time      1.3016


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1027: real time      0.1028
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4119

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3189187E-05  (-0.3248405E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.28502E-04    rms(broyden)= 0.28312E-04
  rms(prec ) = 0.40772E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465732
  -Hartree energ DENC   =       -28.38060612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683420
  PAW double counting   =        26.93941812      -26.99898462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944705
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444172 eV

  energy without entropy =       -6.72444172  energy(sigma->0) =       -6.72444172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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      0.1648: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7192844E-06  (-0.1152160E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465732
  -Hartree energ DENC   =       -28.38045670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681053
  PAW double counting   =        26.93902524      -26.99859019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10957508
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444244 eV

  energy without entropy =       -6.72444244  energy(sigma->0) =       -6.72444244


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3795     alpha+bet : -0.0552

 val. band max:      -10.5547875401   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1738180856   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3809694546
 Fermi energy:       -10.4754252899

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1738      0.00000
      3       0.5249      0.00000
      4       0.9696      0.00000
      5       0.9819      0.00000
      6       1.3301      0.00000
      7       1.3767      0.00000
      8       1.3804      0.00000
      9       1.9622      0.00000
     10       2.2770      0.00000
     11       2.2951      0.00000
     12       2.7104      0.00000
     13       2.7360      0.00000
     14       2.7604      0.00000
     15       2.8211      0.00000
     16       2.8586      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.004   0.010   0.001
 -4.041  -6.881   0.007   0.021   0.002
  0.004   0.007  -0.333   0.008   0.001
  0.010   0.021   0.008  -0.314   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.142  -0.405  -0.040
 -0.392   0.052   0.019   0.054   0.005
 -0.142   0.019   0.007   0.019   0.002
 -0.405   0.054   0.019   0.055   0.005
 -0.040   0.005   0.002   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1233: real time      0.1233
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1110: real time      0.1110
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.55417    -0.48445    15.45328     0.62831     6.36653     1.78742
  Hartree     8.77523     8.98706    10.61819     0.06322     0.64053     0.17983
  E(xc)      -6.11797    -6.09643    -5.93055     0.00656     0.06652     0.01868
  Local     -16.27808   -17.61895   -27.94361    -0.40481    -4.10190    -1.15162
  n-local    -5.68513    -5.79846    -6.67026    -0.03450    -0.34972    -0.09819
  augment     0.30058     0.29083     0.21516    -0.00299    -0.03033    -0.00851
  Kinetic    21.53373    20.83650    15.46799    -0.21247    -2.15295    -0.60444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01605     0.12585     1.21995     0.04332     0.43868     0.12316
  in kB      -0.02572     0.20164     1.95457     0.06941     0.70285     0.19733
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.021       0.268       1.963       0.087       0.679       0.191

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.199E+01 -.710E+01 -.202E+02   0.272E+01 0.969E+01 0.276E+02   -.538E+00 -.192E+01 -.545E+01   0.581E-06 0.742E-06 -.101E-04
   0.199E+01 0.710E+01 0.202E+02   -.272E+01 -.969E+01 -.276E+02   0.538E+00 0.192E+01 0.545E+01   0.501E-06 0.142E-05 0.156E-04
 -----------------------------------------------------------------------------------------------
   -.171E-05 -.293E-05 -.669E-05   0.000E+00 0.000E+00 0.000E+00   -.410E-06 -.446E-06 -.793E-06   0.108E-05 0.216E-05 0.551E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03245      5.11557      5.32877         0.188558      0.671839      1.910796
      4.96755      4.88443      4.67123        -0.188559     -0.671841     -1.910798
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444244 eV

  energy  without entropy=       -6.72444244  energy(sigma->0) =       -6.72444244
 d Force = 0.2978957E-05[ 0.352E-03,-0.346E-03]  d Energy = 0.3091017E-05-0.112E-06
 d Force = 0.5935434E-05[ 0.505E-02,-0.504E-02]  d Ewald  = 0.5936653E-05-0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.025038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.55 K)
  nose potential ES     =        -0.000787
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3011: real time      1.3029


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1049: real time      0.1049
    MIXING:  cpu time      0.1225: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4125

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2994170E-05  (-0.3007821E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.91566E-05    rms(broyden)= 0.87834E-05
  rms(prec ) = 0.21752E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465125
  -Hartree energ DENC   =       -28.38034599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679220
  PAW double counting   =        26.93606883      -26.99563204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966540
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444472 eV

  energy without entropy =       -6.72444472  energy(sigma->0) =       -6.72444472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1788: real time      0.1789

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3668509E-06  (-0.2884946E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465125
  -Hartree energ DENC   =       -28.38038750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679734
  PAW double counting   =        26.93615434      -26.99571780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962915
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444508 eV

  energy without entropy =       -6.72444508  energy(sigma->0) =       -6.72444508


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3788     alpha+bet : -0.0552

 val. band max:      -10.5548145768   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1735159689   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3812986079
 Fermi energy:       -10.4754708300

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1735      0.00000
      3       0.5246      0.00000
      4       0.9722      0.00000
      5       0.9799      0.00000
      6       1.3431      0.00000
      7       1.3676      0.00000
      8       1.3775      0.00000
      9       1.9699      0.00000
     10       2.2741      0.00000
     11       2.2917      0.00000
     12       2.7163      0.00000
     13       2.7340      0.00000
     14       2.7591      0.00000
     15       2.8278      0.00000
     16       2.8554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.004   0.010   0.001
 -4.041  -6.881   0.008   0.021   0.002
  0.004   0.008  -0.333   0.008   0.001
  0.010   0.021   0.008  -0.315   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.151  -0.401  -0.042
 -0.392   0.052   0.020   0.053   0.006
 -0.151   0.020   0.008   0.020   0.002
 -0.401   0.053   0.020   0.054   0.006
 -0.042   0.006   0.002   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1243: real time      0.1243
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1108: real time      0.1109
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.53262    -0.20295    15.15022     0.70590     6.69708     1.87722
  Hartree     8.77745     9.01588    10.58720     0.07102     0.67378     0.18886
  E(xc)      -6.11772    -6.09348    -5.93369     0.00738     0.06998     0.01961
  Local     -16.29204   -17.80132   -27.74731    -0.45481    -4.31488    -1.20948
  n-local    -5.68631    -5.81388    -6.65369    -0.03876    -0.36788    -0.10312
  augment     0.30049     0.28951     0.21662    -0.00336    -0.03189    -0.00894
  Kinetic    21.52652    20.74174    15.57010    -0.23870    -2.26474    -0.63481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01450     0.14524     1.19918     0.04867     0.46146     0.12935
  in kB      -0.02323     0.23270     1.92131     0.07798     0.73934     0.20724
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.018       0.298       1.931       0.096       0.714       0.200

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.211E+01 -.753E+01 -.200E+02   0.288E+01 0.103E+02 0.273E+02   -.570E+00 -.203E+01 -.541E+01   0.288E-05 0.756E-05 0.216E-04
   0.211E+01 0.753E+01 0.200E+02   -.288E+01 -.103E+02 -.273E+02   0.570E+00 0.203E+01 0.541E+01   -.226E-05 -.791E-05 -.222E-04
 -----------------------------------------------------------------------------------------------
   -.348E-06 0.975E-07 0.846E-06   0.000E+00 0.000E+00 0.000E+00   -.959E-07 -.930E-08 0.152E-06   0.614E-06 -.350E-06 -.598E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03436      5.12259      5.32602         0.199703      0.712602      1.894820
      4.96564      4.87741      4.67398        -0.199703     -0.712602     -1.894820
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444508 eV

  energy  without entropy=       -6.72444508  energy(sigma->0) =       -6.72444508
 d Force = 0.2001922E-05[ 0.354E-03,-0.350E-03]  d Energy = 0.2641737E-05-0.640E-06
 d Force = 0.6066813E-05[ 0.509E-02,-0.508E-02]  d Ewald  = 0.6068059E-05-0.125E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1532: real time      0.1532


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.025217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.63 K)
  nose potential ES     =        -0.000970
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3161: real time      1.3181


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1054: real time      0.1055
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4255

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4389052E-06  (-0.3393342E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.17917E-04    rms(broyden)= 0.17704E-04
  rms(prec ) = 0.33878E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464509
  -Hartree energ DENC   =       -28.38083157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685337
  PAW double counting   =        26.93385695      -26.99342219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10923235
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444428 eV

  energy without entropy =       -6.72444428  energy(sigma->0) =       -6.72444428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7410597E-06  (-0.8324922E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464509
  -Hartree energ DENC   =       -28.38070835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683611
  PAW double counting   =        26.93365812      -26.99322260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444502 eV

  energy without entropy =       -6.72444502  energy(sigma->0) =       -6.72444502


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3713     alpha+bet : -0.0552

 val. band max:      -10.5546699086   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1641801209   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3904897877
 Fermi energy:       -10.4750758443

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1642      0.00000
      3       0.5303      0.00000
      4       0.9725      0.00000
      5       0.9866      0.00000
      6       1.3194      0.00000
      7       1.3721      0.00000
      8       1.4211      0.00000
      9       1.9689      0.00000
     10       2.2664      0.00000
     11       2.2836      0.00000
     12       2.7250      0.00000
     13       2.7424      0.00000
     14       2.7580      0.00000
     15       2.8391      0.00000
     16       2.8978      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.004   0.010   0.001
 -4.041  -6.881   0.008   0.020   0.002
  0.004   0.008  -0.333   0.008   0.001
  0.010   0.020   0.008  -0.315   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.159  -0.398  -0.045
 -0.392   0.052   0.021   0.053   0.006
 -0.159   0.021   0.009   0.021   0.002
 -0.398   0.053   0.021   0.053   0.006
 -0.045   0.006   0.002   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1281: real time      0.1282
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1106: real time      0.1107
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1173: 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      -2.50995     0.09363    14.83096     0.78757     7.01552     1.96366
  Hartree     8.77974     9.04620    10.55449     0.07924     0.70582     0.19756
  E(xc)      -6.11754    -6.09044    -5.93706     0.00823     0.07331     0.02052
  Local     -16.30670   -17.99342   -27.54043    -0.50742    -4.52003    -1.26517
  n-local    -5.68753    -5.83008    -6.63620    -0.04325    -0.38536    -0.10787
  augment     0.30038     0.28809     0.21816    -0.00375    -0.03340    -0.00935
  Kinetic    21.51877    20.64175    15.67754    -0.26631    -2.37241    -0.66403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01309     0.16547     1.17721     0.05432     0.48344     0.13531
  in kB      -0.02098     0.26512     1.88609     0.08702     0.77456     0.21680
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.016       0.330       1.897       0.105       0.747       0.209

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.223E+01 -.796E+01 -.199E+02   0.304E+01 0.109E+02 0.271E+02   -.602E+00 -.215E+01 -.536E+01   -.493E-05 -.186E-04 -.310E-04
   0.223E+01 0.796E+01 0.199E+02   -.304E+01 -.109E+02 -.271E+02   0.602E+00 0.215E+01 0.536E+01   0.582E-05 0.194E-04 0.295E-04
 -----------------------------------------------------------------------------------------------
   -.362E-06 -.492E-06 0.175E-05   0.000E+00 0.000E+00 0.000E+00   -.855E-07 -.227E-06 0.289E-06   0.885E-06 0.858E-06 -.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03627      5.12958      5.32310         0.210798      0.753204      1.877940
      4.96373      4.87042      4.67690        -0.210798     -0.753204     -1.877939
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444502 eV

  energy  without entropy=       -6.72444502  energy(sigma->0) =       -6.72444502
 d Force = 0.9385393E-06[ 0.355E-03,-0.353E-03]  d Energy =-0.6469637E-07 0.100E-05
 d Force = 0.6155414E-05[ 0.513E-02,-0.511E-02]  d Ewald  = 0.6166555E-05-0.111E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.025408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.84 K)
  nose potential ES     =        -0.001163
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0753: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3167: real time      1.3185


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0739
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1052: real time      0.1053
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4206: real time      0.4207

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8899227E-07  (-0.6033941E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448726 magnetization 

 Broyden mixing:
  rms(total) = 0.40432E-04    rms(broyden)= 0.40339E-04
  rms(prec ) = 0.56356E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463889
  -Hartree energ DENC   =       -28.38035770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678525
  PAW double counting   =        26.93043100      -26.98999207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963617
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444437 eV

  energy without entropy =       -6.72444437  energy(sigma->0) =       -6.72444437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1787: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7485935E-06  (-0.2914187E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463889
  -Hartree energ DENC   =       -28.38058734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681965
  PAW double counting   =        26.93100882      -26.99057187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444512 eV

  energy without entropy =       -6.72444512  energy(sigma->0) =       -6.72444512


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3733     alpha+bet : -0.0552

 val. band max:      -10.5547198454   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1656006167   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3891192287
 Fermi energy:       -10.4751489491

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1656      0.00000
      3       0.5304      0.00000
      4       0.9717      0.00000
      5       0.9867      0.00000
      6       1.3135      0.00000
      7       1.3715      0.00000
      8       1.4210      0.00000
      9       1.9628      0.00000
     10       2.2658      0.00000
     11       2.2828      0.00000
     12       2.7237      0.00000
     13       2.7409      0.00000
     14       2.7586      0.00000
     15       2.8313      0.00000
     16       2.8939      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.004   0.010   0.001
 -4.041  -6.881   0.009   0.020   0.002
  0.004   0.009  -0.332   0.009   0.001
  0.010   0.020   0.009  -0.315   0.002
  0.001   0.002   0.001   0.002  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.168  -0.394  -0.047
 -0.392   0.052   0.022   0.052   0.006
 -0.168   0.022   0.010   0.022   0.003
 -0.394   0.052   0.022   0.052   0.006
 -0.047   0.006   0.003   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1237: real time      0.1237
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1108: real time      0.1108
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1208: 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      -2.48621     0.40491    14.49593     0.87322     7.32110     2.04653
  Hartree     8.78219     9.07807    10.52023     0.08785     0.73656     0.20590
  E(xc)      -6.11727    -6.08718    -5.94052     0.00912     0.07650     0.02138
  Local     -16.32209   -18.19509   -27.32344    -0.56261    -4.71692    -1.31857
  n-local    -5.68884    -5.84713    -6.61788    -0.04795    -0.40214    -0.11242
  augment     0.30027     0.28659     0.21978    -0.00416    -0.03485    -0.00975
  Kinetic    21.51085    20.53697    15.79044    -0.29527    -2.47575    -0.69206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01136     0.18690     1.15427     0.06022     0.50450     0.14102
  in kB      -0.01820     0.29945     1.84935     0.09648     0.80829     0.22593
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.013       0.364       1.862       0.114       0.780       0.218

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.235E+01 -.839E+01 -.197E+02   0.320E+01 0.114E+02 0.268E+02   -.633E+00 -.226E+01 -.531E+01   -.515E-06 -.720E-06 0.400E-05
   0.235E+01 0.839E+01 0.197E+02   -.320E+01 -.114E+02 -.268E+02   0.633E+00 0.226E+01 0.531E+01   0.596E-06 0.219E-05 -.310E-05
 -----------------------------------------------------------------------------------------------
   -.524E-06 -.247E-05 -.143E-05   0.000E+00 0.000E+00 0.000E+00   -.108E-06 -.590E-06 -.836E-07   0.818E-07 0.147E-05 0.900E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03817      5.13654      5.32000         0.221824      0.793585      1.859895
      4.96183      4.86346      4.68000        -0.221825     -0.793586     -1.859896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444512 eV

  energy  without entropy=       -6.72444512  energy(sigma->0) =       -6.72444512
 d Force = 0.3395045E-06[ 0.358E-03,-0.357E-03]  d Energy = 0.9652608E-07 0.243E-06
 d Force = 0.6199705E-05[ 0.516E-02,-0.515E-02]  d Ewald  = 0.6200975E-05-0.127E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1533: real time      0.1533


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724445  see above
  kinetic energy EKIN   =         0.025606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.14 K)
  nose potential ES     =        -0.001363
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 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      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3237: real time      1.3254


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0657: 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      0.1100: real time      0.1100
    MIXING:  cpu time      0.1187: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4283: real time      0.4285

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1414586E-05  (-0.7230066E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.22525E-04    rms(broyden)= 0.22333E-04
  rms(prec ) = 0.32843E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463268
  -Hartree energ DENC   =       -28.38069846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683860
  PAW double counting   =        26.92926140      -26.98882581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10934062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444578 eV

  energy without entropy =       -6.72444578  energy(sigma->0) =       -6.72444578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4100767E-06  (-0.1164953E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463268
  -Hartree energ DENC   =       -28.38055178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681726
  PAW double counting   =        26.92895290      -26.98851660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946708
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444619 eV

  energy without entropy =       -6.72444619  energy(sigma->0) =       -6.72444619


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3721     alpha+bet : -0.0552

 val. band max:      -10.5547335418   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1646004854   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3901330563
 Fermi energy:       -10.4751244160

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1646      0.00000
      3       0.5302      0.00000
      4       0.9735      0.00000
      5       0.9846      0.00000
      6       1.3211      0.00000
      7       1.3767      0.00000
      8       1.4147      0.00000
      9       1.9609      0.00000
     10       2.2737      0.00000
     11       2.2845      0.00000
     12       2.7263      0.00000
     13       2.7358      0.00000
     14       2.7591      0.00000
     15       2.8349      0.00000
     16       2.9003      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.005   0.010   0.001
 -4.041  -6.881   0.009   0.020   0.003
  0.005   0.009  -0.332   0.009   0.001
  0.010   0.020   0.009  -0.316   0.003
  0.001   0.003   0.001   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.177  -0.390  -0.049
 -0.392   0.052   0.023   0.052   0.007
 -0.177   0.023   0.010   0.023   0.003
 -0.390   0.052   0.023   0.051   0.006
 -0.049   0.007   0.003   0.006   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1214: real time      0.1215
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1227: real time      0.1228
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.46141     0.73045    14.14559     0.96272     7.61308     2.12564
  Hartree     8.78472     9.11138    10.48436     0.09686     0.76594     0.21386
  E(xc)      -6.11701    -6.08379    -5.94417     0.01006     0.07955     0.02221
  Local     -16.33816   -18.40597   -27.09646    -0.62027    -4.90502    -1.36953
  n-local    -5.69019    -5.86493    -6.59871    -0.05287    -0.41817    -0.11676
  augment     0.30015     0.28502     0.22146    -0.00458    -0.03624    -0.01013
  Kinetic    21.50246    20.42727    15.90844    -0.32553    -2.57447    -0.71881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00969     0.20917     1.13026     0.06638     0.52465     0.14648
  in kB      -0.01552     0.33513     1.81088     0.10636     0.84058     0.23468
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.011       0.399       1.825       0.124       0.811       0.226

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.246E+01 -.881E+01 -.195E+02   0.336E+01 0.120E+02 0.266E+02   -.664E+00 -.238E+01 -.525E+01   -.115E-05 -.213E-05 -.108E-04
   0.246E+01 0.881E+01 0.195E+02   -.336E+01 -.120E+02 -.266E+02   0.664E+00 0.238E+01 0.525E+01   0.932E-06 0.268E-05 0.102E-04
 -----------------------------------------------------------------------------------------------
   0.135E-05 -.195E-06 -.829E-07   0.000E+00 0.000E+00 0.000E+00   0.508E-06 -.121E-06 -.769E-08   -.221E-06 0.553E-06 -.576E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04005      5.14345      5.31673         0.232792      0.833788      1.840968
      4.95995      4.85655      4.68327        -0.232790     -0.833788     -1.840969
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444619 eV

  energy  without entropy=       -6.72444619  energy(sigma->0) =       -6.72444619
 d Force = 0.2599975E-06[ 0.361E-03,-0.360E-03]  d Energy = 0.1076070E-05-0.816E-06
 d Force = 0.6198341E-05[ 0.521E-02,-0.519E-02]  d Ewald  = 0.6209469E-05-0.111E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1523: real time      0.1524


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.025809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.50 K)
  nose potential ES     =        -0.001568
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3279: real time      1.3296


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0573: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1068: real time      0.1069
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4260: real time      0.4263

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1586770E-06  (-0.5910717E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.10816E-04    rms(broyden)= 0.10416E-04
  rms(prec ) = 0.22526E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462653
  -Hartree energ DENC   =       -28.38037402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679964
  PAW double counting   =        26.92723552      -26.98679955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962049
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444594 eV

  energy without entropy =       -6.72444594  energy(sigma->0) =       -6.72444594


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1638: real time      0.1639

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3627649E-06  (-0.5732186E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462653
  -Hartree energ DENC   =       -28.38045707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681083
  PAW double counting   =        26.92735174      -26.98691599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444630 eV

  energy without entropy =       -6.72444630  energy(sigma->0) =       -6.72444630


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.5547743849   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691819951   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3855923898
 Fermi energy:       -10.4754098252

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1692      0.00000
      3       0.5265      0.00000
      4       0.9748      0.00000
      5       0.9810      0.00000
      6       1.3551      0.00000
      7       1.3636      0.00000
      8       1.3867      0.00000
      9       1.9576      0.00000
     10       2.2905      0.00000
     11       2.2973      0.00000
     12       2.7154      0.00000
     13       2.7354      0.00000
     14       2.7625      0.00000
     15       2.8422      0.00000
     16       2.8590      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.005   0.010   0.001
 -4.041  -6.881   0.010   0.020   0.003
  0.005   0.010  -0.331   0.009   0.001
  0.010   0.020   0.009  -0.316   0.003
  0.001   0.003   0.001   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.185  -0.386  -0.052
 -0.392   0.052   0.024   0.051   0.007
 -0.185   0.024   0.012   0.024   0.003
 -0.386   0.051   0.024   0.050   0.007
 -0.052   0.007   0.003   0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1227: real time      0.1230
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1122
    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      -2.43559     1.06976    13.78046     1.05595     7.89070     2.20078
  Hartree     8.78737     9.14613    10.44699     0.10624     0.79387     0.22142
  E(xc)      -6.11673    -6.08025    -5.94796     0.01103     0.08245     0.02300
  Local     -16.35489   -18.62580   -26.85994    -0.68034    -5.08390    -1.41795
  n-local    -5.69161    -5.88350    -6.57874    -0.05799    -0.43342    -0.12089
  augment     0.30004     0.28340     0.22322    -0.00502    -0.03757    -0.01049
  Kinetic    21.49380    20.31299    16.03148    -0.35707    -2.66837    -0.74422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00787     0.23246     1.10527     0.07280     0.54376     0.15165
  in kB      -0.01261     0.37244     1.77083     0.11664     0.87121     0.24297
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.008       0.435       1.787       0.134       0.840       0.234

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.258E+01 -.924E+01 -.192E+02   0.352E+01 0.126E+02 0.263E+02   -.695E+00 -.249E+01 -.520E+01   0.211E-06 0.213E-05 -.116E-04
   0.258E+01 0.924E+01 0.192E+02   -.352E+01 -.126E+02 -.263E+02   0.695E+00 0.249E+01 0.520E+01   -.243E-06 -.206E-05 0.112E-04
 -----------------------------------------------------------------------------------------------
   -.340E-06 -.664E-06 0.238E-06   0.000E+00 0.000E+00 0.000E+00   -.188E-06 -.241E-06 0.672E-07   -.319E-07 0.628E-07 -.398E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04192      5.15031      5.31329         0.243676      0.873711      1.820974
      4.95808      4.84969      4.68671        -0.243677     -0.873712     -1.820974
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444630 eV

  energy  without entropy=       -6.72444630  energy(sigma->0) =       -6.72444630
 d Force = 0.2466180E-06[ 0.364E-03,-0.363E-03]  d Energy = 0.1113652E-06 0.135E-06
 d Force = 0.6150219E-05[ 0.525E-02,-0.523E-02]  d Ewald  = 0.6151472E-05-0.125E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.026015
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.89 K)
  nose potential ES     =        -0.001773
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0757: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3167: real time      1.3189


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0744
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4281: real time      0.4282

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4039795E-05  (-0.1652618E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.17942E-04    rms(broyden)= 0.17705E-04
  rms(prec ) = 0.43312E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462047
  -Hartree energ DENC   =       -28.38035676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680806
  PAW double counting   =        26.92616180      -26.98572646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963544
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444190 eV

  energy without entropy =       -6.72444190  energy(sigma->0) =       -6.72444190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1053: real time      0.1053
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.3917: real time      0.3919

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1378715E-05  (-0.3007374E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10531E-04    rms(broyden)= 0.10513E-04
  rms(prec ) = 0.34122E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3452
  1.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462047
  -Hartree energ DENC   =       -28.38032077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679940
  PAW double counting   =        26.92600141      -26.98556542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444328 eV

  energy without entropy =       -6.72444328  energy(sigma->0) =       -6.72444328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0656: 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      0.1108: real time      0.1108
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4048: real time      0.4050

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2139305E-05  (-0.9264021E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.63290E-05    rms(broyden)= 0.63275E-05
  rms(prec ) = 0.22184E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5256
  1.0455  4.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462047
  -Hartree energ DENC   =       -28.38038362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680297
  PAW double counting   =        26.92598111      -26.98554482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960796
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444542 eV

  energy without entropy =       -6.72444542  energy(sigma->0) =       -6.72444542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4050: real time      0.4051

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2149565E-05  (-0.3771898E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.28009E-05    rms(broyden)= 0.28007E-05
  rms(prec ) = 0.60150E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9139
  5.5530  1.0083  2.1803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462047
  -Hartree energ DENC   =       -28.38049535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681106
  PAW double counting   =        26.92593276      -26.98549617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950677
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444757 eV

  energy without entropy =       -6.72444757  energy(sigma->0) =       -6.72444757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1710: real time      0.1711

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1144643E-06  (-0.2112728E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462047
  -Hartree energ DENC   =       -28.38050780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681243
  PAW double counting   =        26.92592079      -26.98548443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949557
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444768 eV

  energy without entropy =       -6.72444768  energy(sigma->0) =       -6.72444768


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3656     alpha+bet : -0.0552

 val. band max:      -10.5547477848   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602629269   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3944848579
 Fermi energy:       -10.4751905976

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1603      0.00000
      3       0.5286      0.00000
      4       0.9782      0.00000
      5       0.9827      0.00000
      6       1.3510      0.00000
      7       1.3881      0.00000
      8       1.3964      0.00000
      9       1.9736      0.00000
     10       2.2925      0.00000
     11       2.2950      0.00000
     12       2.7288      0.00000
     13       2.7345      0.00000
     14       2.7627      0.00000
     15       2.8546      0.00000
     16       2.8915      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.005   0.010   0.001
 -4.041  -6.881   0.010   0.020   0.003
  0.005   0.010  -0.331   0.010   0.001
  0.010   0.020   0.010  -0.317   0.003
  0.001   0.003   0.001   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.193  -0.381  -0.054
 -0.392   0.052   0.026   0.050   0.007
 -0.193   0.026   0.013   0.025   0.004
 -0.381   0.050   0.025   0.049   0.007
 -0.054   0.007   0.004   0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1348
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1208: 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      -2.40881     1.42229    13.40114     1.15274     8.15321     2.27175
  Hartree     8.79011     9.18220    10.40817     0.11598     0.82028     0.22856
  E(xc)      -6.11645    -6.07658    -5.95191     0.01204     0.08519     0.02374
  Local     -16.37223   -18.85417   -26.61420    -0.74271    -5.25303    -1.46367
  n-local    -5.69307    -5.90278    -6.55798    -0.06331    -0.44783    -0.12479
  augment     0.29992     0.28173     0.22502    -0.00549    -0.03882    -0.01082
  Kinetic    21.48476    20.19423    16.15923    -0.38980    -2.75714    -0.76822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00604     0.25666     1.07922     0.07947     0.56186     0.15655
  in kB      -0.00968     0.41121     1.72910     0.12732     0.90020     0.25082
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.005       0.473       1.747       0.144       0.867       0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.269E+01 -.965E+01 -.190E+02   0.367E+01 0.132E+02 0.260E+02   -.726E+00 -.261E+01 -.514E+01   -.779E-06 -.229E-05 -.542E-05
   0.269E+01 0.965E+01 0.190E+02   -.367E+01 -.132E+02 -.260E+02   0.726E+00 0.261E+01 0.514E+01   0.681E-06 0.217E-05 0.535E-05
 -----------------------------------------------------------------------------------------------
   -.113E-06 0.295E-06 0.340E-06   0.000E+00 0.000E+00 0.000E+00   -.126E-07 0.116E-06 0.367E-07   -.979E-07 -.121E-06 -.670E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04378      5.15713      5.30967         0.254477      0.913379      1.800026
      4.95622      4.84287      4.69033        -0.254478     -0.913378     -1.800026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444768 eV

  energy  without entropy=       -6.72444768  energy(sigma->0) =       -6.72444768
 d Force = 0.2784848E-06[ 0.367E-03,-0.366E-03]  d Energy = 0.1379489E-05-0.110E-05
 d Force = 0.6054598E-05[ 0.529E-02,-0.528E-02]  d Ewald  = 0.6055824E-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  =        -6.724448  see above
  kinetic energy EKIN   =         0.026220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.27 K)
  nose potential ES     =        -0.001975
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0725: real time      0.0725
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      2.5384: real time      2.5405


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    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
    CHARGE:  cpu time      0.1046: real time      0.1047
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4223: real time      0.4225

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4922069E-05  (-0.1134919E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.22364E-04    rms(broyden)= 0.22218E-04
  rms(prec ) = 0.48887E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461457
  -Hartree energ DENC   =       -28.38063044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682041
  PAW double counting   =        26.92475386      -26.98431619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10937128
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444265 eV

  energy without entropy =       -6.72444265  energy(sigma->0) =       -6.72444265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1078
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.3920: real time      0.3921

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1827443E-05  (-0.8511655E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.10986E-04    rms(broyden)= 0.10971E-04
  rms(prec ) = 0.37708E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0297
  1.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461457
  -Hartree energ DENC   =       -28.38071034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683350
  PAW double counting   =        26.92504177      -26.98460498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10930542
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444447 eV

  energy without entropy =       -6.72444447  energy(sigma->0) =       -6.72444447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    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      0.1781: real time      0.1782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9279665E-06  (-0.3774794E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461457
  -Hartree energ DENC   =       -28.38065268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682659
  PAW double counting   =        26.92501560      -26.98457888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935704
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444540 eV

  energy without entropy =       -6.72444540  energy(sigma->0) =       -6.72444540


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4750     XC(G=0):  -0.3686     alpha+bet : -0.0552

 val. band max:      -10.5546785177   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1623532781   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3923252397
 Fermi energy:       -10.4750419789

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1624      0.00000
      3       0.5293      0.00000
      4       0.9747      0.00000
      5       0.9874      0.00000
      6       1.3310      0.00000
      7       1.3716      0.00000
      8       1.4193      0.00000
      9       1.9784      0.00000
     10       2.2643      0.00000
     11       2.2810      0.00000
     12       2.7284      0.00000
     13       2.7392      0.00000
     14       2.7610      0.00000
     15       2.8579      0.00000
     16       2.9050      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.005   0.010   0.001
 -4.041  -6.881   0.010   0.019   0.003
  0.005   0.010  -0.331   0.010   0.002
  0.010   0.019   0.010  -0.317   0.003
  0.001   0.003   0.002   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.202  -0.376  -0.056
 -0.392   0.052   0.027   0.050   0.007
 -0.202   0.027   0.014   0.026   0.004
 -0.376   0.050   0.026   0.048   0.007
 -0.056   0.007   0.004   0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1362
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.38111     1.78743    13.00829     1.25293     8.39986     2.33834
  Hartree     8.79293     9.21955    10.36796     0.12606     0.84510     0.23526
  E(xc)      -6.11618    -6.07280    -5.95602     0.01309     0.08777     0.02443
  Local     -16.39017   -19.09069   -26.35969    -0.80726    -5.41193    -1.50658
  n-local    -5.69458    -5.92275    -6.53648    -0.06881    -0.46137    -0.12845
  augment     0.29979     0.28000     0.22688    -0.00596    -0.04000    -0.01113
  Kinetic    21.47539    20.07123    16.29151    -0.42367    -2.84055    -0.79074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00419     0.28172     1.05219     0.08638     0.57888     0.16115
  in kB      -0.00671     0.45136     1.68580     0.13840     0.92746     0.25818
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.    -0.002       0.512       1.705       0.155       0.893       0.249

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+01 -.101E+02 -.188E+02   0.383E+01 0.137E+02 0.256E+02   -.757E+00 -.272E+01 -.507E+01   -.303E-05 -.125E-04 -.590E-05
   0.280E+01 0.101E+02 0.188E+02   -.383E+01 -.137E+02 -.256E+02   0.757E+00 0.272E+01 0.507E+01   0.416E-05 0.142E-04 0.608E-05
 -----------------------------------------------------------------------------------------------
   -.874E-06 -.199E-05 -.113E-05   0.000E+00 0.000E+00 0.000E+00   -.201E-06 -.480E-06 0.374E-07   0.113E-05 0.168E-05 0.185E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04562      5.16389      5.30587         0.265183      0.952731      1.778042
      4.95438      4.83611      4.69413        -0.265183     -0.952732     -1.778043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444540 eV

  energy  without entropy=       -6.72444540  energy(sigma->0) =       -6.72444540
 d Force = 0.3613039E-06[ 0.370E-03,-0.369E-03]  d Energy =-0.2281123E-05 0.264E-05
 d Force = 0.5911014E-05[ 0.533E-02,-0.532E-02]  d Ewald  = 0.5902339E-05 0.867E-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  =        -6.724445  see above
  kinetic energy EKIN   =         0.026420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.59 K)
  nose potential ES     =        -0.002172
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.7258: real time      1.7277


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0744
    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      0.1130: real time      0.1130
    MIXING:  cpu time      0.1180: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time      0.4285: real time      0.4287

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2536964E-05  (-0.9150400E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448727 magnetization 

 Broyden mixing:
  rms(total) = 0.23005E-04    rms(broyden)= 0.22813E-04
  rms(prec ) = 0.36502E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460885
  -Hartree energ DENC   =       -28.38029068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678689
  PAW double counting   =        26.92461361      -26.98417696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967514
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444701 eV

  energy without entropy =       -6.72444701  energy(sigma->0) =       -6.72444701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0658: 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      0.1635: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4476253E-06  (-0.5893375E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460885
  -Hartree energ DENC   =       -28.38049702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681619
  PAW double counting   =        26.92497782      -26.98454213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949759
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444746 eV

  energy without entropy =       -6.72444746  energy(sigma->0) =       -6.72444746


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3794     alpha+bet : -0.0552

 val. band max:      -10.5547487972   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1739607402   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3807880569
 Fermi energy:       -10.4754008074

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1740      0.00000
      3       0.5228      0.00000
      4       0.9731      0.00000
      5       0.9821      0.00000
      6       1.3389      0.00000
      7       1.3708      0.00000
      8       1.3768      0.00000
      9       1.9644      0.00000
     10       2.2774      0.00000
     11       2.2910      0.00000
     12       2.7115      0.00000
     13       2.7337      0.00000
     14       2.7629      0.00000
     15       2.8260      0.00000
     16       2.8562      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.005   0.010   0.001
 -4.041  -6.881   0.011   0.019   0.003
  0.005   0.011  -0.330   0.010   0.002
  0.010   0.019   0.010  -0.318   0.003
  0.001   0.003   0.002   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.210  -0.372  -0.058
 -0.392   0.052   0.028   0.049   0.008
 -0.210   0.028   0.015   0.026   0.004
 -0.372   0.049   0.026   0.047   0.007
 -0.058   0.008   0.004   0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1350
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1105: real time      0.1105
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1199: real time      0.1200
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.35253     2.16449    12.60264     1.35634     8.62990     2.40035
  Hartree     8.79586     9.25816    10.32645     0.13647     0.86824     0.24150
  E(xc)      -6.11588    -6.06886    -5.96023     0.01417     0.09017     0.02508
  Local     -16.40869   -19.33498   -26.09691    -0.87388    -5.56014    -1.54653
  n-local    -5.69615    -5.94338    -6.51429    -0.07449    -0.47401    -0.13185
  augment     0.29966     0.27823     0.22878    -0.00646    -0.04109    -0.01143
  Kinetic    21.46581    19.94421    16.42818    -0.45865    -2.91833    -0.81170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00217     0.30762     1.02437     0.09349     0.59474     0.16542
  in kB      -0.00347     0.49286     1.64122     0.14979     0.95288     0.26503
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.001       0.553       1.662       0.166       0.918       0.255

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.292E+01 -.105E+02 -.185E+02   0.398E+01 0.143E+02 0.253E+02   -.787E+00 -.283E+01 -.501E+01   -.788E-06 -.966E-05 -.151E-04
   0.292E+01 0.105E+02 0.185E+02   -.398E+01 -.143E+02 -.253E+02   0.787E+00 0.283E+01 0.501E+01   0.400E-07 0.281E-05 0.100E-04
 -----------------------------------------------------------------------------------------------
   0.457E-06 0.944E-05 0.819E-05   0.000E+00 0.000E+00 0.000E+00   -.604E-07 0.212E-05 0.460E-06   -.748E-06 -.684E-05 -.506E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04745      5.17059      5.30191         0.275789      0.991713      1.754979
      4.95255      4.82941      4.69809        -0.275789     -0.991708     -1.754976
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000005      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444746 eV

  energy  without entropy=       -6.72444746  energy(sigma->0) =       -6.72444746
 d Force = 0.6080069E-06[ 0.373E-03,-0.371E-03]  d Energy = 0.2056623E-05-0.145E-05
 d Force = 0.5719635E-05[ 0.537E-02,-0.536E-02]  d Ewald  = 0.5720765E-05-0.113E-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  =        -6.724447  see above
  kinetic energy EKIN   =         0.026612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.82 K)
  nose potential ES     =        -0.002358
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3255: real time      1.3274


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0743
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.1200: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4229

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7527933E-06  (-0.1201227E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.29131E-04    rms(broyden)= 0.28963E-04
  rms(prec ) = 0.43403E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460337
  -Hartree energ DENC   =       -28.38061957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684164
  PAW double counting   =        26.92566117      -26.98522663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444626 eV

  energy without entropy =       -6.72444626  energy(sigma->0) =       -6.72444626


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0427: 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) :-0.8651957E-06  (-0.9911136E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460337
  -Hartree energ DENC   =       -28.38047210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681758
  PAW double counting   =        26.92525481      -26.98481903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951817
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444712 eV

  energy without entropy =       -6.72444712  energy(sigma->0) =       -6.72444712


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.5547590865   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771380914   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3776209951
 Fermi energy:       -10.4754117285

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1771      0.00000
      3       0.5220      0.00000
      4       0.9703      0.00000
      5       0.9823      0.00000
      6       1.3233      0.00000
      7       1.3724      0.00000
      8       1.3799      0.00000
      9       1.9574      0.00000
     10       2.2745      0.00000
     11       2.2904      0.00000
     12       2.7056      0.00000
     13       2.7337      0.00000
     14       2.7612      0.00000
     15       2.8142      0.00000
     16       2.8561      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.006   0.009   0.002
 -4.041  -6.881   0.011   0.019   0.003
  0.006   0.011  -0.330   0.011   0.002
  0.009   0.019   0.011  -0.318   0.003
  0.002   0.003   0.002   0.003  -0.336
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.218  -0.366  -0.061
 -0.392   0.052   0.029   0.048   0.008
 -0.218   0.029   0.016   0.027   0.004
 -0.366   0.048   0.027   0.045   0.007
 -0.061   0.008   0.004   0.007   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1314: real time      0.1314
    FORLOC:  cpu time      0.0099: real time      0.0099
    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      0.1195: 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      -2.32314     2.55274    12.18500     1.46274     8.84262     2.45758
  Hartree     8.79887     9.29789    10.28370     0.14717     0.88964     0.24725
  E(xc)      -6.11557    -6.06482    -5.96457     0.01528     0.09240     0.02568
  Local     -16.42773   -19.58649   -25.82635    -0.94244    -5.69719    -1.58340
  n-local    -5.69776    -5.96461    -6.49144    -0.08034    -0.48568    -0.13499
  augment     0.29952     0.27641     0.23074    -0.00697    -0.04211    -0.01171
  Kinetic    21.45588    19.81342    16.56886    -0.49463    -2.99025    -0.83105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00018     0.33428     0.99568     0.10082     0.60942     0.16936
  in kB      -0.00030     0.53557     1.59526     0.16153     0.97640     0.27135
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.004       0.594       1.618       0.177       0.940       0.261

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.303E+01 -.109E+02 -.183E+02   0.413E+01 0.149E+02 0.250E+02   -.817E+00 -.294E+01 -.494E+01   -.106E-05 -.501E-05 -.160E-04
   0.303E+01 0.109E+02 0.183E+02   -.413E+01 -.149E+02 -.250E+02   0.817E+00 0.294E+01 0.494E+01   0.854E-06 0.840E-05 0.200E-04
 -----------------------------------------------------------------------------------------------
   -.147E-06 -.302E-05 -.451E-05   0.000E+00 0.000E+00 0.000E+00   0.218E-06 -.606E-06 -.641E-06   -.210E-06 0.338E-05 0.396E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04926      5.17723      5.29777         0.286285      1.030308      1.730930
      4.95074      4.82277      4.70223        -0.286286     -1.030308     -1.730931
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444712 eV

  energy  without entropy=       -6.72444712  energy(sigma->0) =       -6.72444712
 d Force = 0.8827173E-06[ 0.375E-03,-0.374E-03]  d Energy =-0.3352229E-06 0.122E-05
 d Force = 0.5481205E-05[ 0.541E-02,-0.540E-02]  d Ewald  = 0.5482273E-05-0.107E-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  =        -6.724447  see above
  kinetic energy EKIN   =         0.026793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.92 K)
  nose potential ES     =        -0.002533
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3190: real time      1.3208


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1102
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4290

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2474786E-05  (-0.7640214E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.15907E-04    rms(broyden)= 0.15617E-04
  rms(prec ) = 0.21490E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459817
  -Hartree energ DENC   =       -28.38025935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678446
  PAW double counting   =        26.92556200      -26.98512374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10969670
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444873 eV

  energy without entropy =       -6.72444873  energy(sigma->0) =       -6.72444873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    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      0.1640: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3726550E-06  (-0.5925961E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459817
  -Hartree energ DENC   =       -28.38032687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679318
  PAW double counting   =        26.92573654      -26.98529886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963770
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444911 eV

  energy without entropy =       -6.72444911  energy(sigma->0) =       -6.72444911


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3755     alpha+bet : -0.0552

 val. band max:      -10.5548188498   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699372046   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3848816452
 Fermi energy:       -10.4754197481

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1699      0.00000
      3       0.5250      0.00000
      4       0.9732      0.00000
      5       0.9819      0.00000
      6       1.3410      0.00000
      7       1.3790      0.00000
      8       1.3837      0.00000
      9       1.9664      0.00000
     10       2.2819      0.00000
     11       2.2956      0.00000
     12       2.7135      0.00000
     13       2.7368      0.00000
     14       2.7593      0.00000
     15       2.8348      0.00000
     16       2.8647      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.006   0.009   0.002
 -4.041  -6.881   0.012   0.019   0.003
  0.006   0.012  -0.329   0.011   0.002
  0.009   0.019   0.011  -0.319   0.003
  0.002   0.003   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.226  -0.361  -0.063
 -0.392   0.052   0.030   0.048   0.008
 -0.226   0.030   0.017   0.028   0.005
 -0.361   0.048   0.028   0.044   0.008
 -0.063   0.008   0.005   0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1274: real time      0.1274
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1193: real time      0.1194
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.29300     2.95134    11.75625     1.57193     9.03733     2.50985
  Hartree     8.80198     9.33871    10.23984     0.15816     0.90924     0.25252
  E(xc)      -6.11522    -6.06065    -5.96901     0.01642     0.09443     0.02622
  Local     -16.44728   -19.84473   -25.54864    -1.01279    -5.82266    -1.61708
  n-local    -5.69943    -5.98643    -6.46800    -0.08633    -0.49637    -0.13786
  augment     0.29939     0.27453     0.23274    -0.00749    -0.04304    -0.01196
  Kinetic    21.44580    19.67922    16.71335    -0.53155    -3.05612    -0.84873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00199     0.36174     0.96629     0.10834     0.62280     0.17295
  in kB       0.00319     0.57958     1.54816     0.17358     0.99784     0.27710
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.007       0.637       1.573       0.189       0.960       0.267

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.314E+01 -.113E+02 -.180E+02   0.428E+01 0.154E+02 0.246E+02   -.847E+00 -.305E+01 -.487E+01   0.462E-05 0.191E-04 0.244E-04
   0.314E+01 0.113E+02 0.180E+02   -.428E+01 -.154E+02 -.246E+02   0.847E+00 0.305E+01 0.487E+01   -.431E-05 -.174E-04 -.229E-04
 -----------------------------------------------------------------------------------------------
   -.876E-06 -.512E-05 -.276E-05   0.000E+00 0.000E+00 0.000E+00   -.185E-06 -.145E-05 0.258E-06   0.301E-06 0.165E-05 0.144E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05104      5.18379      5.29346         0.296639      1.068385      1.705802
      4.94896      4.81621      4.70654        -0.296640     -1.068390     -1.705803
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000005     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444911 eV

  energy  without entropy=       -6.72444911  energy(sigma->0) =       -6.72444911
 d Force = 0.7413384E-06[ 0.377E-03,-0.376E-03]  d Energy = 0.1982246E-05-0.124E-05
 d Force = 0.5196926E-05[ 0.544E-02,-0.543E-02]  d Ewald  = 0.5197915E-05-0.989E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1539


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724449  see above
  kinetic energy EKIN   =         0.026959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.84 K)
  nose potential ES     =        -0.002691
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3178: real time      1.3197


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4246

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8843423E-06  (-0.7098869E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.20251E-04    rms(broyden)= 0.20021E-04
  rms(prec ) = 0.33442E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459330
  -Hartree energ DENC   =       -28.38066075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683454
  PAW double counting   =        26.92764848      -26.98721324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444785 eV

  energy without entropy =       -6.72444785  energy(sigma->0) =       -6.72444785


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0661: real time      0.0667
     EDDAV:  cpu time      0.0575: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1795: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4711958E-06  (-0.8221328E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459330
  -Hartree energ DENC   =       -28.38053353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681640
  PAW double counting   =        26.92736215      -26.98692583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444832 eV

  energy without entropy =       -6.72444832  energy(sigma->0) =       -6.72444832


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3722     alpha+bet : -0.0552

 val. band max:      -10.5547236111   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647060080   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3900176031
 Fermi energy:       -10.4751308489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1647      0.00000
      3       0.5300      0.00000
      4       0.9752      0.00000
      5       0.9828      0.00000
      6       1.3254      0.00000
      7       1.3792      0.00000
      8       1.4087      0.00000
      9       1.9640      0.00000
     10       2.2712      0.00000
     11       2.2788      0.00000
     12       2.7307      0.00000
     13       2.7319      0.00000
     14       2.7564      0.00000
     15       2.8391      0.00000
     16       2.8976      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.006   0.009   0.002
 -4.041  -6.881   0.012   0.018   0.003
  0.006   0.012  -0.329   0.011   0.002
  0.009   0.018   0.011  -0.319   0.003
  0.002   0.003   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.234  -0.356  -0.065
 -0.392   0.052   0.031   0.047   0.009
 -0.234   0.031   0.018   0.028   0.005
 -0.356   0.047   0.028   0.043   0.008
 -0.065   0.009   0.005   0.008   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1263: real time      0.1263
    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      0.0159: real time      0.0159
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.26218     3.35941    11.31735     1.68364     9.21339     2.55697
  Hartree     8.80511     9.38045    10.19489     0.16939     0.92695     0.25726
  E(xc)      -6.11493    -6.05643    -5.97361     0.01759     0.09627     0.02672
  Local     -16.46723   -20.10906   -25.26426    -1.08476    -5.93607    -1.64744
  n-local    -5.70110    -6.00873    -6.44398    -0.09247    -0.50604    -0.14045
  augment     0.29925     0.27259     0.23480    -0.00802    -0.04387    -0.01218
  Kinetic    21.43533    19.54168    16.86113    -0.56933    -3.11565    -0.86467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00400     0.38966     0.93607     0.11604     0.63497     0.17621
  in kB       0.00640     0.62431     1.49975     0.18592     1.01733     0.28232
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.011       0.680       1.526       0.201       0.979       0.272

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.324E+01 -.117E+02 -.178E+02   0.443E+01 0.160E+02 0.242E+02   -.876E+00 -.316E+01 -.479E+01   -.340E-05 -.104E-04 -.154E-04
   0.324E+01 0.117E+02 0.178E+02   -.443E+01 -.160E+02 -.242E+02   0.876E+00 0.316E+01 0.479E+01   0.240E-05 0.426E-05 0.118E-04
 -----------------------------------------------------------------------------------------------
   0.108E-05 0.755E-05 0.571E-05   0.000E+00 0.000E+00 0.000E+00   0.217E-07 0.166E-05 0.284E-06   -.100E-05 -.617E-05 -.358E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05281      5.19027      5.28898         0.306896      1.106067      1.679820
      4.94719      4.80973      4.71102        -0.306896     -1.106064     -1.679818
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000003      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444832 eV

  energy  without entropy=       -6.72444832  energy(sigma->0) =       -6.72444832
 d Force = 0.1844800E-06[ 0.379E-03,-0.379E-03]  d Energy =-0.7858015E-06 0.970E-06
 d Force = 0.4868615E-05[ 0.547E-02,-0.546E-02]  d Ewald  = 0.4869511E-05-0.896E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724448  see above
  kinetic energy EKIN   =         0.027106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.55 K)
  nose potential ES     =        -0.002832
  nose kinetic   EPS    =         0.000020
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0081: real time      0.0082
     LOOP+:  cpu time      1.3308: real time      1.3332


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1048: real time      0.1048
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4248: real time      0.4250

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2558015E-05  (-0.9059461E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Broyden mixing:
  rms(total) = 0.31426E-04    rms(broyden)= 0.31282E-04
  rms(prec ) = 0.55240E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458880
  -Hartree energ DENC   =       -28.38049880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680835
  PAW double counting   =        26.92904709      -26.98860935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946780
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444529 eV

  energy without entropy =       -6.72444529  energy(sigma->0) =       -6.72444529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9715946E-06  (-0.6089101E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458880
  -Hartree energ DENC   =       -28.38070253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683899
  PAW double counting   =        26.92951075      -26.98907437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929433
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444626 eV

  energy without entropy =       -6.72444626  energy(sigma->0) =       -6.72444626


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4750     XC(G=0):  -0.3757     alpha+bet : -0.0552

 val. band max:      -10.5546471644   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674598409   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3871873235
 Fermi energy:       -10.4750395545

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1675      0.00000
      3       0.5298      0.00000
      4       0.9732      0.00000
      5       0.9847      0.00000
      6       1.3126      0.00000
      7       1.3742      0.00000
      8       1.4132      0.00000
      9       1.9573      0.00000
     10       2.2639      0.00000
     11       2.2733      0.00000
     12       2.7273      0.00000
     13       2.7315      0.00000
     14       2.7576      0.00000
     15       2.8289      0.00000
     16       2.9002      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.006   0.009   0.002
 -4.041  -6.881   0.012   0.018   0.003
  0.006   0.012  -0.328   0.011   0.002
  0.009   0.018   0.011  -0.320   0.003
  0.002   0.003   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.242  -0.350  -0.067
 -0.392   0.052   0.032   0.046   0.009
 -0.242   0.032   0.020   0.029   0.005
 -0.350   0.046   0.029   0.041   0.008
 -0.067   0.009   0.005   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1235: real time      0.1236
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1196: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.23074     3.77599    10.86934     1.79762     9.37018     2.59879
  Hartree     8.80831     9.42307    10.14903     0.18086     0.94272     0.26146
  E(xc)      -6.11463    -6.05212    -5.97829     0.01878     0.09791     0.02715
  Local     -16.48758   -20.37890   -24.97403    -1.15820    -6.03708    -1.67438
  n-local    -5.70282    -6.03151    -6.41946    -0.09873    -0.51465    -0.14275
  augment     0.29911     0.27060     0.23691    -0.00857    -0.04462    -0.01237
  Kinetic    21.42472    19.40135    17.01200    -0.60786    -3.16867    -0.87881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00612     0.41822     0.90525     0.12390     0.64578     0.17910
  in kB       0.00981     0.67007     1.45037     0.19851     1.03466     0.28695
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.014       0.724       1.479       0.213       0.995       0.276

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.335E+01 -.121E+02 -.175E+02   0.457E+01 0.165E+02 0.238E+02   -.905E+00 -.326E+01 -.472E+01   -.656E-05 -.209E-04 -.327E-04
   0.335E+01 0.121E+02 0.175E+02   -.457E+01 -.165E+02 -.238E+02   0.905E+00 0.326E+01 0.472E+01   0.668E-05 0.197E-04 0.344E-04
 -----------------------------------------------------------------------------------------------
   -.368E-06 0.127E-05 -.217E-05   0.000E+00 0.000E+00 0.000E+00   -.136E-06 0.693E-06 -.542E-06   0.114E-06 -.121E-05 0.170E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05455      5.19667      5.28433         0.317025      1.143234      1.652795
      4.94545      4.80333      4.71567        -0.317025     -1.143234     -1.652796
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444626 eV

  energy  without entropy=       -6.72444626  energy(sigma->0) =       -6.72444626
 d Force =-0.2400155E-06[ 0.381E-03,-0.381E-03]  d Energy =-0.2057616E-05 0.182E-05
 d Force = 0.4498841E-05[ 0.550E-02,-0.549E-02]  d Ewald  = 0.4499638E-05-0.797E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724446  see above
  kinetic energy EKIN   =         0.027232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.01 K)
  nose potential ES     =        -0.002952
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 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      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3270: real time      1.3287


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0573: real time      0.0573
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1091: real time      0.1091
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4305: real time      0.4307

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1649422E-06  (-0.9228188E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.30342E-04    rms(broyden)= 0.30171E-04
  rms(prec ) = 0.52146E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458471
  -Hartree energ DENC   =       -28.38087621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686265
  PAW double counting   =        26.93219363      -26.99175743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10913923
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444546 eV

  energy without entropy =       -6.72444546  energy(sigma->0) =       -6.72444546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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
    --------------------------------------------
      LOOP:  cpu time      0.1796: real time      0.1797

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8190055E-06  (-0.2028681E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458471
  -Hartree energ DENC   =       -28.38065338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683048
  PAW double counting   =        26.93181094      -26.99137380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933165
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444628 eV

  energy without entropy =       -6.72444628  energy(sigma->0) =       -6.72444628


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3748     alpha+bet : -0.0552

 val. band max:      -10.5546658241   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668516550   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3878141691
 Fermi energy:       -10.4750661036

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1669      0.00000
      3       0.5289      0.00000
      4       0.9737      0.00000
      5       0.9858      0.00000
      6       1.3157      0.00000
      7       1.3751      0.00000
      8       1.4118      0.00000
      9       1.9577      0.00000
     10       2.2663      0.00000
     11       2.2754      0.00000
     12       2.7264      0.00000
     13       2.7308      0.00000
     14       2.7605      0.00000
     15       2.8310      0.00000
     16       2.8988      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.006   0.009   0.002
 -4.041  -6.881   0.013   0.018   0.004
  0.006   0.013  -0.328   0.011   0.002
  0.009   0.018   0.011  -0.320   0.003
  0.002   0.004   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.250  -0.344  -0.069
 -0.392   0.052   0.033   0.045   0.009
 -0.250   0.033   0.021   0.029   0.006
 -0.344   0.045   0.029   0.040   0.008
 -0.069   0.009   0.006   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1228: real time      0.1228
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1119
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1185: real time      0.1186
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.19878     4.20005    10.41331     1.91359     9.50716     2.63517
  Hartree     8.81158     9.46646    10.10236     0.19253     0.95650     0.26512
  E(xc)      -6.11429    -6.04770    -5.98303     0.01999     0.09934     0.02753
  Local     -16.50829   -20.65360   -24.67860    -1.23291    -6.12533    -1.69782
  n-local    -5.70457    -6.05470    -6.39451    -0.10510    -0.52216    -0.14474
  augment     0.29897     0.26856     0.23906    -0.00912    -0.04528    -0.01255
  Kinetic    21.41394    19.25850    17.16559    -0.64708    -3.21498    -0.89110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00831     0.44732     0.87393     0.13189     0.65525     0.18162
  in kB       0.01331     0.71669     1.40018     0.21132     1.04983     0.29098
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.017       0.770       1.431       0.226       1.010       0.280

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.346E+01 -.125E+02 -.172E+02   0.472E+01 0.170E+02 0.234E+02   -.933E+00 -.337E+01 -.464E+01   -.457E-05 -.121E-04 -.242E-04
   0.346E+01 0.125E+02 0.172E+02   -.472E+01 -.170E+02 -.234E+02   0.933E+00 0.337E+01 0.464E+01   0.393E-05 0.132E-04 0.253E-04
 -----------------------------------------------------------------------------------------------
   -.343E-06 -.232E-05 -.966E-06   0.000E+00 0.000E+00 0.000E+00   -.119E-07 -.379E-06 0.449E-07   -.637E-06 0.107E-05 0.115E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05626      5.20298      5.27952         0.327010      1.179915      1.624856
      4.94374      4.79702      4.72048        -0.327011     -1.179916     -1.624855
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444628 eV

  energy  without entropy=       -6.72444628  energy(sigma->0) =       -6.72444628
 d Force =-0.1857721E-06[ 0.383E-03,-0.383E-03]  d Energy = 0.1235309E-07-0.198E-06
 d Force = 0.4090825E-05[ 0.552E-02,-0.552E-02]  d Ewald  = 0.4091505E-05-0.680E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724446  see above
  kinetic energy EKIN   =         0.027334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.19 K)
  nose potential ES     =        -0.003049
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 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      0.0729: real time      0.0729
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0082: real time      0.0083
     LOOP+:  cpu time      1.3326: real time      1.3345


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0741
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0571: real time      0.0571
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1147: real time      0.1147
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4337

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3555049E-05  (-0.7602841E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Broyden mixing:
  rms(total) = 0.22413E-04    rms(broyden)= 0.22183E-04
  rms(prec ) = 0.28136E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458106
  -Hartree energ DENC   =       -28.38031549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678420
  PAW double counting   =        26.93434921      -26.99391069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962373
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444901 eV

  energy without entropy =       -6.72444901  energy(sigma->0) =       -6.72444901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    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      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8187845E-07  (-0.4475201E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448721 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458106
  -Hartree energ DENC   =       -28.38044560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680354
  PAW double counting   =        26.93466593      -26.99422845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951199
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444909 eV

  energy without entropy =       -6.72444909  energy(sigma->0) =       -6.72444909


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3643     alpha+bet : -0.0552

 val. band max:      -10.5547559938   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1601751192   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3945808745
 Fermi energy:       -10.4752564938

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1602      0.00000
      3       0.5249      0.00000
      4       0.9786      0.00000
      5       0.9883      0.00000
      6       1.3682      0.00000
      7       1.3802      0.00000
      8       1.3926      0.00000
      9       1.9694      0.00000
     10       2.3001      0.00000
     11       2.3018      0.00000
     12       2.7179      0.00000
     13       2.7376      0.00000
     14       2.7713      0.00000
     15       2.8598      0.00000
     16       2.8818      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.007   0.009   0.002
 -4.041  -6.881   0.013   0.017   0.004
  0.007   0.013  -0.327   0.012   0.002
  0.009   0.017   0.012  -0.321   0.003
  0.002   0.004   0.002   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.257  -0.338  -0.071
 -0.392   0.052   0.034   0.045   0.009
 -0.257   0.034   0.022   0.029   0.006
 -0.338   0.045   0.029   0.038   0.008
 -0.071   0.009   0.006   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1250: real time      0.1250
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.16637     4.63054     9.95041     2.03125     9.62388     2.66597
  Hartree     8.81492     9.51055    10.05501     0.20437     0.96824     0.26822
  E(xc)      -6.11392    -6.04319    -5.98781     0.02122     0.10056     0.02786
  Local     -16.52930   -20.93250   -24.37877    -1.30873    -6.20055    -1.71767
  n-local    -5.70636    -6.07826    -6.36921    -0.11157    -0.52857    -0.14644
  augment     0.29883     0.26650     0.24125    -0.00968    -0.04583    -0.01270
  Kinetic    21.40311    19.11357    17.32159    -0.68688    -3.25446    -0.90152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01066     0.47694     0.84221     0.13999     0.66327     0.18373
  in kB       0.01707     0.76415     1.34937     0.22429     1.06268     0.29436
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.021       0.815       1.382       0.238       1.022       0.283

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.356E+01 -.129E+02 -.169E+02   0.486E+01 0.175E+02 0.230E+02   -.961E+00 -.347E+01 -.455E+01   0.192E-05 0.101E-04 0.633E-05
   0.356E+01 0.129E+02 0.169E+02   -.486E+01 -.175E+02 -.230E+02   0.961E+00 0.347E+01 0.455E+01   -.358E-05 -.104E-04 -.748E-05
 -----------------------------------------------------------------------------------------------
   0.176E-05 0.721E-06 0.120E-05   0.000E+00 0.000E+00 0.000E+00   0.612E-06 -.560E-07 0.152E-06   -.165E-05 -.231E-06 -.115E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05795      5.20919      5.27456         0.336794      1.215967      1.595901
      4.94205      4.79081      4.72544        -0.336793     -1.215966     -1.595901
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444909 eV

  energy  without entropy=       -6.72444909  energy(sigma->0) =       -6.72444909
 d Force = 0.9570512E-07[ 0.384E-03,-0.384E-03]  d Energy = 0.2817921E-05-0.272E-05
 d Force = 0.3648423E-05[ 0.554E-02,-0.553E-02]  d Ewald  = 0.3648980E-05-0.557E-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  =        -6.724449  see above
  kinetic energy EKIN   =         0.027411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.09 K)
  nose potential ES     =        -0.003122
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700156 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3247: real time      1.3267


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    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      0.1112: real time      0.1113
    MIXING:  cpu time      0.1183: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4142: real time      0.4144

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4478081E-05  (-0.8308202E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.13652E-04    rms(broyden)= 0.13287E-04
  rms(prec ) = 0.40995E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457788
  -Hartree energ DENC   =       -28.38031664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679860
  PAW double counting   =        26.93784972      -26.99741327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10962726
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444453 eV

  energy without entropy =       -6.72444453  energy(sigma->0) =       -6.72444453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    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      0.1048: real time      0.1048
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4037: real time      0.4038

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1210029E-05  (-0.1330779E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.10240E-04    rms(broyden)= 0.10218E-04
  rms(prec ) = 0.34289E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5599
  1.5599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457788
  -Hartree energ DENC   =       -28.38032574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679747
  PAW double counting   =        26.93777603      -26.99733924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961857
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444574 eV

  energy without entropy =       -6.72444574  energy(sigma->0) =       -6.72444574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0659: 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      0.1061: real time      0.1061
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4062: real time      0.4063

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2922750E-05  (-0.1558760E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.40865E-05    rms(broyden)= 0.40836E-05
  rms(prec ) = 0.14687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4865
  0.9376  4.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457788
  -Hartree energ DENC   =       -28.38045453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680932
  PAW double counting   =        26.93776882      -26.99733174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950484
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444867 eV

  energy without entropy =       -6.72444867  energy(sigma->0) =       -6.72444867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0574: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1785: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7043514E-06  (-0.1334993E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457788
  -Hartree energ DENC   =       -28.38050982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681417
  PAW double counting   =        26.93773368      -26.99729647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945524
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444937 eV

  energy without entropy =       -6.72444937  energy(sigma->0) =       -6.72444937


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3640     alpha+bet : -0.0552

 val. band max:      -10.5547276191   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1593236839   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3954039352
 Fermi energy:       -10.4752236686

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1593      0.00000
      3       0.5278      0.00000
      4       0.9786      0.00000
      5       0.9836      0.00000
      6       1.3693      0.00000
      7       1.3762      0.00000
      8       1.3958      0.00000
      9       1.9891      0.00000
     10       2.2814      0.00000
     11       2.2942      0.00000
     12       2.7290      0.00000
     13       2.7389      0.00000
     14       2.7604      0.00000
     15       2.8658      0.00000
     16       2.8826      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.007   0.009   0.002
 -4.041  -6.881   0.014   0.017   0.004
  0.007   0.014  -0.327   0.012   0.003
  0.009   0.017   0.012  -0.321   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.265  -0.332  -0.073
 -0.392   0.052   0.035   0.044   0.010
 -0.265   0.035   0.024   0.030   0.007
 -0.332   0.044   0.030   0.037   0.008
 -0.073   0.010   0.007   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1327: real time      0.1328
    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      0.0161: real time      0.0161
    MIXING:  cpu time      0.1202: real time      0.1202
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.13359     5.06633     9.48183     2.15031     9.71993     2.69110
  Hartree     8.81827     9.55514    10.00704     0.21635     0.97791     0.27075
  E(xc)      -6.11359    -6.03866    -5.99271     0.02247     0.10156     0.02812
  Local     -16.55054   -21.21481   -24.07520    -1.38544    -6.26242    -1.73386
  n-local    -5.70815    -6.10209    -6.34358    -0.11811    -0.53384    -0.14782
  augment     0.29867     0.26443     0.24348    -0.01024    -0.04629    -0.01282
  Kinetic    21.39203    18.96674    17.47942    -0.72714    -3.28694    -0.91002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01286     0.50683     0.81003     0.14820     0.66990     0.18546
  in kB       0.02060     0.81203     1.29782     0.23744     1.07330     0.29714
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.024       0.862       1.333       0.251       1.032       0.286

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.366E+01 -.132E+02 -.166E+02   0.500E+01 0.181E+02 0.226E+02   -.989E+00 -.357E+01 -.447E+01   -.848E-06 -.601E-05 -.220E-05
   0.366E+01 0.132E+02 0.166E+02   -.500E+01 -.181E+02 -.226E+02   0.989E+00 0.357E+01 0.447E+01   0.159E-05 0.554E-05 0.239E-05
 -----------------------------------------------------------------------------------------------
   -.230E-06 0.280E-06 0.813E-09   0.000E+00 0.000E+00 0.000E+00   -.139E-06 0.162E-06 0.118E-06   0.746E-06 -.479E-06 0.196E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05961      5.21529      5.26944         0.346410      1.251486      1.566160
      4.94039      4.78471      4.73056        -0.346410     -1.251486     -1.566160
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444937 eV

  energy  without entropy=       -6.72444937  energy(sigma->0) =       -6.72444937
 d Force = 0.4260342E-06[ 0.385E-03,-0.385E-03]  d Energy = 0.2771719E-06 0.149E-06
 d Force = 0.3175972E-05[ 0.555E-02,-0.555E-02]  d Ewald  = 0.3176400E-05-0.428E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1549: 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  =        -6.724449  see above
  kinetic energy EKIN   =         0.027461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.67 K)
  nose potential ES     =        -0.003168
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.1371: real time      2.1394


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    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
    CHARGE:  cpu time      0.1154: real time      0.1155
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4275

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1182829E-05  (-0.9131362E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.97707E-05    rms(broyden)= 0.93633E-05
  rms(prec ) = 0.25467E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457520
  -Hartree energ DENC   =       -28.38057974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682323
  PAW double counting   =        26.94017612      -26.99973896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444748 eV

  energy without entropy =       -6.72444748  energy(sigma->0) =       -6.72444748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    SETDIJ:  cpu time      0.0662: 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      0.1639: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6699545E-06  (-0.5226177E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457520
  -Hartree energ DENC   =       -28.38056326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682118
  PAW double counting   =        26.94018369      -26.99974651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10940488
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444815 eV

  energy without entropy =       -6.72444815  energy(sigma->0) =       -6.72444815


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3736     alpha+bet : -0.0552

 val. band max:      -10.5547024402   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1655125759   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3891898643
 Fermi energy:       -10.4750987160

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1655      0.00000
      3       0.5296      0.00000
      4       0.9749      0.00000
      5       0.9838      0.00000
      6       1.3217      0.00000
      7       1.3697      0.00000
      8       1.4158      0.00000
      9       1.9738      0.00000
     10       2.2552      0.00000
     11       2.2715      0.00000
     12       2.7300      0.00000
     13       2.7339      0.00000
     14       2.7541      0.00000
     15       2.8413      0.00000
     16       2.8994      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.007   0.008   0.002
 -4.041  -6.881   0.014   0.017   0.004
  0.007   0.014  -0.326   0.012   0.003
  0.008   0.017   0.012  -0.322   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.272  -0.325  -0.075
 -0.392   0.052   0.036   0.043   0.010
 -0.272   0.036   0.025   0.030   0.007
 -0.325   0.043   0.030   0.036   0.008
 -0.075   0.010   0.007   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1236: real time      0.1237
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.10052     5.50628     9.00881     2.27044     9.79500     2.71047
  Hartree     8.82165     9.60016     9.95863     0.22843     0.98546     0.27270
  E(xc)      -6.11325    -6.03409    -5.99764     0.02372     0.10235     0.02832
  Local     -16.57196   -21.49981   -23.76877    -1.46284    -6.31079    -1.74634
  n-local    -5.70996    -6.12615    -6.31770    -0.12471    -0.53796    -0.14888
  augment     0.29850     0.26235     0.24575    -0.01081    -0.04665    -0.01291
  Kinetic    21.38087    18.81853    17.63874    -0.76776    -3.31234    -0.91657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01508     0.53703     0.77757     0.15648     0.67507     0.18680
  in kB       0.02416     0.86042     1.24580     0.25071     1.08158     0.29928
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.028       0.908       1.283       0.264       1.040       0.288

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.376E+01 -.136E+02 -.162E+02   0.513E+01 0.186E+02 0.221E+02   -.102E+01 -.367E+01 -.438E+01   -.306E-05 -.134E-04 -.714E-05
   0.376E+01 0.136E+02 0.162E+02   -.513E+01 -.186E+02 -.221E+02   0.102E+01 0.367E+01 0.438E+01   0.412E-05 0.112E-04 0.600E-05
 -----------------------------------------------------------------------------------------------
   -.131E-05 0.186E-05 0.818E-06   0.000E+00 0.000E+00 0.000E+00   -.502E-06 0.475E-06 0.122E-06   0.106E-05 -.222E-05 -.115E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06123      5.22128      5.26417         0.355842      1.286356      1.535559
      4.93877      4.77872      4.73583        -0.355843     -1.286356     -1.535559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444815 eV

  energy  without entropy=       -6.72444815  energy(sigma->0) =       -6.72444815
 d Force = 0.6940399E-06[ 0.386E-03,-0.385E-03]  d Energy =-0.1217226E-05 0.191E-05
 d Force = 0.2678338E-05[ 0.556E-02,-0.556E-02]  d Ewald  = 0.2678627E-05-0.289E-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  =        -6.724448  see above
  kinetic energy EKIN   =         0.027483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.93 K)
  nose potential ES     =        -0.003189
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0746: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3183: real time      1.3202


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    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      0.1086: real time      0.1086
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4283: real time      0.4284

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1791802E-05  (-0.1017315E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Broyden mixing:
  rms(total) = 0.25884E-04    rms(broyden)= 0.25646E-04
  rms(prec ) = 0.37474E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457304
  -Hartree energ DENC   =       -28.38046603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681048
  PAW double counting   =        26.94179015      -27.00135241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444927 eV

  energy without entropy =       -6.72444927  energy(sigma->0) =       -6.72444927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1636: real time      0.1636

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4169406E-06  (-0.6997845E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448728 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457304
  -Hartree energ DENC   =       -28.38065593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683818
  PAW double counting   =        26.94219270      -27.00175624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10932788
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444969 eV

  energy without entropy =       -6.72444969  energy(sigma->0) =       -6.72444969


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3730     alpha+bet : -0.0552

 val. band max:      -10.5546639376   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1653322670   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3893316706
 Fermi energy:       -10.4751047609

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1653      0.00000
      3       0.5269      0.00000
      4       0.9759      0.00000
      5       0.9865      0.00000
      6       1.3305      0.00000
      7       1.3785      0.00000
      8       1.4032      0.00000
      9       1.9607      0.00000
     10       2.2692      0.00000
     11       2.2752      0.00000
     12       2.7210      0.00000
     13       2.7321      0.00000
     14       2.7624      0.00000
     15       2.8481      0.00000
     16       2.8920      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.007   0.008   0.002
 -4.041  -6.881   0.014   0.016   0.004
  0.007   0.014  -0.326   0.012   0.003
  0.008   0.016   0.012  -0.323   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.280  -0.318  -0.077
 -0.392   0.052   0.037   0.042   0.010
 -0.280   0.037   0.026   0.030   0.007
 -0.318   0.042   0.030   0.034   0.008
 -0.077   0.010   0.007   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1299: real time      0.1299
    FORLOC:  cpu time      0.0095: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1196: real time      0.1196
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06727     5.94923     8.53262     2.39133     9.84887     2.72401
  Hartree     8.82505     9.64548     9.90989     0.24059     0.99088     0.27406
  E(xc)      -6.11293    -6.02950    -6.00261     0.02499     0.10291     0.02846
  Local     -16.59349   -21.78673   -23.46028    -1.54072    -6.34548    -1.75506
  n-local    -5.71178    -6.15036    -6.29165    -0.13135    -0.54092    -0.14962
  augment     0.29834     0.26025     0.24804    -0.01139    -0.04690    -0.01297
  Kinetic    21.36965    18.66932    17.79910    -0.80863    -3.33053    -0.92114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01731     0.56743     0.74485     0.16482     0.67882     0.18774
  in kB       0.02774     0.90913     1.19338     0.26407     1.08759     0.30079
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.031       0.955       1.232       0.276       1.045       0.289

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.386E+01 -.140E+02 -.159E+02   0.527E+01 0.190E+02 0.217E+02   -.104E+01 -.377E+01 -.429E+01   -.821E-05 -.222E-04 -.330E-04
   0.386E+01 0.140E+02 0.159E+02   -.527E+01 -.190E+02 -.217E+02   0.104E+01 0.377E+01 0.429E+01   0.588E-05 0.254E-04 0.355E-04
 -----------------------------------------------------------------------------------------------
   0.201E-05 -.361E-05 -.244E-05   0.000E+00 0.000E+00 0.000E+00   0.105E-05 -.801E-06 -.279E-06   -.233E-05 0.320E-05 0.252E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06283      5.22715      5.25876         0.365091      1.320529      1.504141
      4.93717      4.77285      4.74124        -0.365091     -1.320530     -1.504141
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444969 eV

  energy  without entropy=       -6.72444969  energy(sigma->0) =       -6.72444969
 d Force = 0.7875787E-06[ 0.386E-03,-0.385E-03]  d Energy = 0.1538788E-05-0.751E-06
 d Force = 0.2160742E-05[ 0.556E-02,-0.556E-02]  d Ewald  = 0.2160888E-05-0.146E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724450  see above
  kinetic energy EKIN   =         0.027477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.86 K)
  nose potential ES     =        -0.003182
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0729: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3210: real time      1.3232


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0750
    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      0.1096: real time      0.1096
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      0.4276: real time      0.4277

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6780659E-06  (-0.1129328E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448710 magnetization 

 Broyden mixing:
  rms(total) = 0.37503E-04    rms(broyden)= 0.37372E-04
  rms(prec ) = 0.55663E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457141
  -Hartree energ DENC   =       -28.38085731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687042
  PAW double counting   =        26.94343872      -27.00300327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10915500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444860 eV

  energy without entropy =       -6.72444860  energy(sigma->0) =       -6.72444860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1640: real time      0.1641

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5191668E-06  (-0.2787593E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448710 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457141
  -Hartree energ DENC   =       -28.38057839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682876
  PAW double counting   =        26.94287822      -27.00244123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939430
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444912 eV

  energy without entropy =       -6.72444912  energy(sigma->0) =       -6.72444912


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3794     alpha+bet : -0.0552

 val. band max:      -10.5546971516   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718121025   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3828850491
 Fermi energy:       -10.4752069956

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1718      0.00000
      3       0.5259      0.00000
      4       0.9736      0.00000
      5       0.9847      0.00000
      6       1.3289      0.00000
      7       1.3720      0.00000
      8       1.3878      0.00000
      9       1.9506      0.00000
     10       2.2677      0.00000
     11       2.2724      0.00000
     12       2.7161      0.00000
     13       2.7308      0.00000
     14       2.7606      0.00000
     15       2.8380      0.00000
     16       2.8803      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.007   0.008   0.002
 -4.041  -6.881   0.015   0.016   0.004
  0.007   0.015  -0.325   0.012   0.003
  0.008   0.016   0.012  -0.323   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.287  -0.312  -0.079
 -0.392   0.052   0.038   0.041   0.010
 -0.287   0.038   0.028   0.030   0.008
 -0.312   0.041   0.030   0.033   0.008
 -0.079   0.010   0.008   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1258: real time      0.1259
    FORLOC:  cpu time      0.0094: real time      0.0094
    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      0.1179: real time      0.1179
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.03392     6.39398     8.05452     2.51264     9.88139     2.73169
  Hartree     8.82846     9.69101     9.86096     0.25280     0.99415     0.27484
  E(xc)      -6.11257    -6.02486    -6.00757     0.02625     0.10325     0.02854
  Local     -16.61510   -22.07485   -23.15057    -1.61888    -6.36643    -1.76001
  n-local    -5.71361    -6.17469    -6.26550    -0.13801    -0.54270    -0.15004
  augment     0.29819     0.25815     0.25034    -0.01196    -0.04705    -0.01301
  Kinetic    21.35842    18.51951    17.96014    -0.84965    -3.34152    -0.92374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01961     0.59800     0.71206     0.17318     0.68108     0.18827
  in kB       0.03142     0.95810     1.14085     0.27747     1.09121     0.30165
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.035       1.002       1.182       0.289       1.049       0.290

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.396E+01 -.143E+02 -.156E+02   0.540E+01 0.195E+02 0.212E+02   -.107E+01 -.386E+01 -.420E+01   -.535E-05 -.118E-04 -.256E-04
   0.396E+01 0.143E+02 0.156E+02   -.540E+01 -.195E+02 -.212E+02   0.107E+01 0.386E+01 0.420E+01   0.323E-05 0.118E-04 0.283E-04
 -----------------------------------------------------------------------------------------------
   0.226E-05 0.224E-06 -.227E-05   0.000E+00 0.000E+00 0.000E+00   0.832E-06 0.114E-06 -.626E-06   -.212E-05 -.290E-07 0.269E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06438      5.23290      5.25320         0.374150      1.353960      1.471923
      4.93562      4.76710      4.74680        -0.374150     -1.353960     -1.471923
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444912 eV

  energy  without entropy=       -6.72444912  energy(sigma->0) =       -6.72444912
 d Force = 0.6268105E-06[ 0.386E-03,-0.384E-03]  d Energy =-0.5758397E-06 0.120E-05
 d Force = 0.1628743E-05[ 0.556E-02,-0.555E-02]  d Ewald  = 0.1628743E-05 0.929E-12
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724449  see above
  kinetic energy EKIN   =         0.027443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.46 K)
  nose potential ES     =        -0.003149
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0725: 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      1.3139: real time      1.3154


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1101: real time      0.1101
    MIXING:  cpu time      0.1174: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4257

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5598793E-08  (-0.8816228E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.22931E-04    rms(broyden)= 0.22709E-04
  rms(prec ) = 0.38132E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457032
  -Hartree energ DENC   =       -28.38020489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677529
  PAW double counting   =        26.94243583      -27.00199693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10971464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444859 eV

  energy without entropy =       -6.72444859  energy(sigma->0) =       -6.72444859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    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      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4864116E-06  (-0.9786120E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457032
  -Hartree energ DENC   =       -28.38032423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679230
  PAW double counting   =        26.94273951      -27.00230148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10961192
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444908 eV

  energy without entropy =       -6.72444908  energy(sigma->0) =       -6.72444908


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3779     alpha+bet : -0.0552

 val. band max:      -10.5548059587   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716581588   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3831477999
 Fermi energy:       -10.4753624292

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1717      0.00000
      3       0.5256      0.00000
      4       0.9742      0.00000
      5       0.9829      0.00000
      6       1.3437      0.00000
      7       1.3687      0.00000
      8       1.3819      0.00000
      9       1.9542      0.00000
     10       2.2751      0.00000
     11       2.2826      0.00000
     12       2.7161      0.00000
     13       2.7327      0.00000
     14       2.7600      0.00000
     15       2.8384      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
 -2.344  -4.041   0.008   0.008   0.002
 -4.041  -6.881   0.015   0.016   0.004
  0.008   0.015  -0.325   0.012   0.003
  0.008   0.016   0.012  -0.324   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.294  -0.305  -0.081
 -0.392   0.052   0.039   0.040   0.011
 -0.294   0.039   0.029   0.030   0.008
 -0.305   0.040   0.030   0.031   0.008
 -0.081   0.011   0.008   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1229: real time      0.1231
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1213: real time      0.1213
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1187: real time      0.1187
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.00057     6.83933     7.57581     2.63404     9.89252     2.73350
  Hartree     8.83191     9.73663     9.81200     0.26501     0.99528     0.27502
  E(xc)      -6.11218    -6.02019    -6.01251     0.02752     0.10337     0.02856
  Local     -16.63673   -22.36340   -22.84050    -1.69710    -6.37364    -1.76119
  n-local    -5.71546    -6.19907    -6.23935    -0.14468    -0.54332    -0.15014
  augment     0.29804     0.25608     0.25263    -0.01254    -0.04712    -0.01301
  Kinetic    21.34730    18.36958    18.12150    -0.89072    -3.34531    -0.92436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02205     0.62871     0.67932     0.18154     0.68178     0.18839
  in kB       0.03533     1.00730     1.08839     0.29085     1.09234     0.30183
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.038       1.049       1.131       0.302       1.050       0.290

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.405E+01 -.147E+02 -.152E+02   0.553E+01 0.200E+02 0.208E+02   -.109E+01 -.396E+01 -.411E+01   0.680E-05 0.267E-04 0.174E-04
   0.405E+01 0.147E+02 0.152E+02   -.553E+01 -.200E+02 -.208E+02   0.109E+01 0.396E+01 0.411E+01   -.667E-05 -.309E-04 -.170E-04
 -----------------------------------------------------------------------------------------------
   -.372E-06 0.457E-05 -.337E-07   0.000E+00 0.000E+00 0.000E+00   -.338E-06 0.120E-05 -.460E-06   0.129E-06 -.424E-05 0.403E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06591      5.23851      5.24752         0.382972      1.386521      1.438839
      4.93409      4.76149      4.75248        -0.382973     -1.386520     -1.438839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444908 eV

  energy  without entropy=       -6.72444908  energy(sigma->0) =       -6.72444908
 d Force = 0.2512636E-06[ 0.385E-03,-0.384E-03]  d Energy =-0.3835392E-07 0.290E-06
 d Force = 0.1087985E-05[ 0.555E-02,-0.554E-02]  d Ewald  = 0.1097664E-05-0.968E-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  =        -6.724449  see above
  kinetic energy EKIN   =         0.027380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.73 K)
  nose potential ES     =        -0.003090
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0718: real time      0.0718
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3198: real time      1.3216


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0738
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0574: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4277: real time      0.4278

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1614598E-05  (-0.7605634E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Broyden mixing:
  rms(total) = 0.11743E-04    rms(broyden)= 0.11289E-04
  rms(prec ) = 0.18750E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456977
  -Hartree energ DENC   =       -28.38049365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681548
  PAW double counting   =        26.94306054      -27.00262484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445021 eV

  energy without entropy =       -6.72445021  energy(sigma->0) =       -6.72445021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0549
    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      0.1641: real time      0.1643

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2335827E-06  (-0.9420777E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456977
  -Hartree energ DENC   =       -28.38050786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681688
  PAW double counting   =        26.94295418      -27.00251800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945184
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72445044 eV

  energy without entropy =       -6.72445044  energy(sigma->0) =       -6.72445044


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3710     alpha+bet : -0.0552

 val. band max:      -10.5547259217   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663922752   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3883336465
 Fermi energy:       -10.4752818598

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1664      0.00000
      3       0.5257      0.00000
      4       0.9749      0.00000
      5       0.9812      0.00000
      6       1.3444      0.00000
      7       1.3850      0.00000
      8       1.3868      0.00000
      9       1.9807      0.00000
     10       2.2879      0.00000
     11       2.3002      0.00000
     12       2.7210      0.00000
     13       2.7396      0.00000
     14       2.7584      0.00000
     15       2.8400      0.00000
     16       2.8724      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.008   0.008   0.002
 -4.041  -6.881   0.015   0.015   0.004
  0.008   0.015  -0.324   0.012   0.003
  0.008   0.015   0.012  -0.324   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.300  -0.297  -0.083
 -0.392   0.052   0.040   0.039   0.011
 -0.300   0.040   0.030   0.030   0.008
 -0.297   0.039   0.030   0.030   0.008
 -0.083   0.011   0.008   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1237: real time      0.1237
    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      0.0162: 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      -1.96729     7.28410     7.09776     2.75522     9.88232     2.72947
  Hartree     8.83529     9.78212     9.76304     0.27721     0.99425     0.27462
  E(xc)      -6.11186    -6.01558    -6.01752     0.02879     0.10326     0.02852
  Local     -16.65827   -22.65150   -22.53077    -1.77518    -6.36705    -1.75858
  n-local    -5.71727    -6.22337    -6.21318    -0.15134    -0.54276    -0.14992
  augment     0.29787     0.25400     0.25487    -0.01311    -0.04707    -0.01299
  Kinetic    21.33600    18.21967    18.28248    -0.93170    -3.34186    -0.92299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02421     0.65918     0.64642     0.18989     0.68109     0.18812
  in kB       0.03879     1.05613     1.03568     0.30423     1.09123     0.30140
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.042       1.096       1.080       0.315       1.049       0.290

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.414E+01 -.150E+02 -.149E+02   0.565E+01 0.205E+02 0.203E+02   -.112E+01 -.405E+01 -.401E+01   -.468E-05 -.139E-04 -.154E-04
   0.414E+01 0.150E+02 0.149E+02   -.565E+01 -.205E+02 -.203E+02   0.112E+01 0.405E+01 0.401E+01   0.377E-05 0.149E-04 0.150E-04
 -----------------------------------------------------------------------------------------------
   0.268E-06 -.200E-05 0.142E-05   0.000E+00 0.000E+00 0.000E+00   0.482E-07 -.760E-06 0.703E-06   -.901E-06 0.100E-05 -.351E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06739      5.24399      5.24171         0.391604      1.418400      1.405148
      4.93261      4.75601      4.75829        -0.391604     -1.418402     -1.405146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72445044 eV

  energy  without entropy=       -6.72445044  energy(sigma->0) =       -6.72445044
 d Force =-0.2118282E-06[ 0.383E-03,-0.383E-03]  d Energy = 0.1361769E-05-0.157E-05
 d Force = 0.5443973E-06[ 0.553E-02,-0.553E-02]  d Ewald  = 0.5441065E-06 0.291E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1561: 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  =        -6.724450  see above
  kinetic energy EKIN   =         0.027290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.68 K)
  nose potential ES     =        -0.003005
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 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      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3190: real time      1.3209


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763
    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      0.1105: real time      0.1105
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4319: real time      0.4323

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1944002E-05  (-0.7321394E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.21976E-04    rms(broyden)= 0.21756E-04
  rms(prec ) = 0.38435E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456977
  -Hartree energ DENC   =       -28.38048358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681157
  PAW double counting   =        26.94198328      -27.00154611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10946961
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444826 eV

  energy without entropy =       -6.72444826  energy(sigma->0) =       -6.72444826


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0657: 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      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4782026E-06  (-0.3802826E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41456977
  -Hartree energ DENC   =       -28.38033560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678914
  PAW double counting   =        26.94166851      -27.00123043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959655
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444874 eV

  energy without entropy =       -6.72444874  energy(sigma->0) =       -6.72444874


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3782     alpha+bet : -0.0552

 val. band max:      -10.5547982765   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731858397   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3816124368
 Fermi energy:       -10.4754061654

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1732      0.00000
      3       0.5238      0.00000
      4       0.9731      0.00000
      5       0.9790      0.00000
      6       1.3372      0.00000
      7       1.3694      0.00000
      8       1.3834      0.00000
      9       1.9714      0.00000
     10       2.2792      0.00000
     11       2.2918      0.00000
     12       2.7167      0.00000
     13       2.7359      0.00000
     14       2.7561      0.00000
     15       2.8229      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
 -2.344  -4.041   0.008   0.007   0.002
 -4.041  -6.881   0.016   0.015   0.004
  0.008   0.016  -0.324   0.012   0.003
  0.007   0.015   0.012  -0.325   0.003
  0.002   0.004   0.003   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.307  -0.290  -0.085
 -0.392   0.052   0.041   0.038   0.011
 -0.307   0.041   0.032   0.030   0.009
 -0.290   0.038   0.030   0.028   0.008
 -0.085   0.011   0.009   0.008   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1305: real time      0.1306
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1104: real time      0.1104
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.93419     7.72712     6.62163     2.87584     9.85089     2.71961
  Hartree     8.83869     9.82747     9.71433     0.28934     0.99109     0.27363
  E(xc)      -6.11149    -6.01094    -6.02244     0.03005     0.10293     0.02842
  Local     -16.67973   -22.93851   -22.22236    -1.85290    -6.34681    -1.75224
  n-local    -5.71909    -6.24762    -6.18716    -0.15796    -0.54103    -0.14938
  augment     0.29771     0.25190     0.25709    -0.01369    -0.04692    -0.01294
  Kinetic    21.32490    18.07050    18.44289    -0.97250    -3.33124    -0.91966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02654     0.68968     0.61374     0.19819     0.67891     0.18743
  in kB       0.04253     1.10500     0.98332     0.31754     1.08774     0.30030
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.045       1.143       1.030       0.328       1.046       0.289

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.423E+01 -.153E+02 -.145E+02   0.577E+01 0.209E+02 0.198E+02   -.114E+01 -.414E+01 -.391E+01   0.709E-05 0.186E-04 0.252E-04
   0.423E+01 0.153E+02 0.145E+02   -.577E+01 -.209E+02 -.198E+02   0.114E+01 0.414E+01 0.391E+01   -.586E-05 -.203E-04 -.263E-04
 -----------------------------------------------------------------------------------------------
   0.114E-05 0.552E-06 0.154E-05   0.000E+00 0.000E+00 0.000E+00   0.183E-06 0.455E-07 0.248E-06   0.123E-05 -.177E-05 -.114E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06883      5.24933      5.23579         0.399991      1.449398      1.370683
      4.93117      4.75067      4.76421        -0.399989     -1.449399     -1.370682
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444874 eV

  energy  without entropy=       -6.72444874  energy(sigma->0) =       -6.72444874
 d Force =-0.6084487E-06[ 0.381E-03,-0.382E-03]  d Energy =-0.1699383E-05 0.109E-05
 d Force = 0.3885641E-08[ 0.551E-02,-0.551E-02]  d Ewald  = 0.3453493E-08 0.432E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724449  see above
  kinetic energy EKIN   =         0.027175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.35 K)
  nose potential ES     =        -0.002897
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0082: real time      0.0082
     LOOP+:  cpu time      1.3293: real time      1.3314


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    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      0.1129: real time      0.1129
    MIXING:  cpu time      0.1225: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4277: real time      0.4279

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3245075E-05  (-0.8119391E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448723 magnetization 

 Broyden mixing:
  rms(total) = 0.34828E-04    rms(broyden)= 0.34682E-04
  rms(prec ) = 0.62990E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457031
  -Hartree energ DENC   =       -28.38022585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677036
  PAW double counting   =        26.94027801      -26.99983843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10968584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444502 eV

  energy without entropy =       -6.72444502  energy(sigma->0) =       -6.72444502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7352833E-06  (-0.1314861E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448723 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457031
  -Hartree energ DENC   =       -28.38043114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680035
  PAW double counting   =        26.94074451      -27.00030646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444575 eV

  energy without entropy =       -6.72444575  energy(sigma->0) =       -6.72444575


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3791     alpha+bet : -0.0552

 val. band max:      -10.5547548714   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1741088467   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3806460246
 Fermi energy:       -10.4753639040

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1741      0.00000
      3       0.5236      0.00000
      4       0.9727      0.00000
      5       0.9796      0.00000
      6       1.3412      0.00000
      7       1.3648      0.00000
      8       1.3834      0.00000
      9       1.9650      0.00000
     10       2.2758      0.00000
     11       2.2862      0.00000
     12       2.7151      0.00000
     13       2.7344      0.00000
     14       2.7556      0.00000
     15       2.8264      0.00000
     16       2.8634      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.008   0.007   0.002
 -4.041  -6.881   0.016   0.015   0.004
  0.008   0.016  -0.323   0.012   0.004
  0.007   0.015   0.012  -0.325   0.003
  0.002   0.004   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.313  -0.283  -0.086
 -0.392   0.052   0.041   0.037   0.011
 -0.313   0.041   0.033   0.030   0.009
 -0.283   0.037   0.030   0.027   0.008
 -0.086   0.011   0.009   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0092: real time      0.0092
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1111: real time      0.1111
    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      -1.90134     8.16726     6.14864     2.99562     9.79847     2.70401
  Hartree     8.84205     9.87251     9.66593     0.30139     0.98581     0.27206
  E(xc)      -6.11116    -6.00638    -6.02738     0.03130     0.10238     0.02825
  Local     -16.70100   -23.22362   -21.91596    -1.93006    -6.31304    -1.74219
  n-local    -5.72089    -6.27169    -6.16129    -0.16454    -0.53815    -0.14852
  augment     0.29754     0.24979     0.25932    -0.01426    -0.04666    -0.01287
  Kinetic    21.31384    17.92227    18.60218    -1.01300    -3.31351    -0.91438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02878     0.71990     0.58120     0.20644     0.67530     0.18636
  in kB       0.04612     1.15340     0.93118     0.33076     1.08195     0.29857
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.049       1.189       0.980       0.340       1.040       0.287

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.432E+01 -.156E+02 -.141E+02   0.589E+01 0.213E+02 0.193E+02   -.117E+01 -.422E+01 -.381E+01   0.712E-05 0.110E-04 0.233E-04
   0.432E+01 0.156E+02 0.141E+02   -.589E+01 -.213E+02 -.193E+02   0.117E+01 0.422E+01 0.381E+01   -.410E-05 -.125E-04 -.239E-04
 -----------------------------------------------------------------------------------------------
   -.388E-05 0.155E-06 0.222E-05   0.000E+00 0.000E+00 0.000E+00   -.133E-05 -.293E-07 0.473E-06   0.302E-05 -.146E-05 -.621E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07024      5.25452      5.22975         0.408132      1.479531      1.335569
      4.92976      4.74548      4.77025        -0.408134     -1.479533     -1.335567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444575 eV

  energy  without entropy=       -6.72444575  energy(sigma->0) =       -6.72444575
 d Force =-0.9854385E-06[ 0.379E-03,-0.381E-03]  d Energy =-0.2987994E-05 0.200E-05
 d Force =-0.5282262E-06[ 0.548E-02,-0.548E-02]  d Ewald  =-0.5387150E-06 0.105E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1535: real time      0.1535


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724446  see above
  kinetic energy EKIN   =         0.027038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.76 K)
  nose potential ES     =        -0.002766
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700151 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0773: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3305: real time      1.3323


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0750
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1135: real time      0.1135
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      0.4220: real time      0.4221

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8105242E-06  (-0.7164492E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.19597E-04    rms(broyden)= 0.19336E-04
  rms(prec ) = 0.50091E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457135
  -Hartree energ DENC   =       -28.38079437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684957
  PAW double counting   =        26.94005854      -26.99962268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10919305
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444421 eV

  energy without entropy =       -6.72444421  energy(sigma->0) =       -6.72444421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0660: 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      0.1786: real time      0.1787

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5234915E-06  (-0.5726086E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457135
  -Hartree energ DENC   =       -28.38069152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683543
  PAW double counting   =        26.93987577      -26.99943921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10928297
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444473 eV

  energy without entropy =       -6.72444473  energy(sigma->0) =       -6.72444473


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3752     alpha+bet : -0.0552

 val. band max:      -10.5546414867   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697430307   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3848984560
 Fermi energy:       -10.4752022097

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1697      0.00000
      3       0.5256      0.00000
      4       0.9748      0.00000
      5       0.9830      0.00000
      6       1.3497      0.00000
      7       1.3661      0.00000
      8       1.3870      0.00000
      9       1.9629      0.00000
     10       2.2755      0.00000
     11       2.2854      0.00000
     12       2.7178      0.00000
     13       2.7360      0.00000
     14       2.7601      0.00000
     15       2.8431      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
 -2.344  -4.041   0.008   0.007   0.002
 -4.041  -6.881   0.016   0.014   0.005
  0.008   0.016  -0.322   0.012   0.004
  0.007   0.014   0.012  -0.326   0.003
  0.002   0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.319  -0.275  -0.088
 -0.392   0.052   0.042   0.036   0.012
 -0.319   0.042   0.034   0.030   0.009
 -0.275   0.036   0.030   0.026   0.008
 -0.088   0.012   0.009   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1340: real time      0.1340
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1109: real time      0.1109
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1189: real time      0.1189
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.86883     8.60341     5.67998     3.11423     9.72534     2.68274
  Hartree     8.84535     9.91711     9.61794     0.31332     0.97845     0.26991
  E(xc)      -6.11086    -6.00187    -6.03230     0.03254     0.10162     0.02803
  Local     -16.72205   -23.50611   -21.61232    -2.00647    -6.26590    -1.72848
  n-local    -5.72265    -6.29552    -6.13563    -0.17105    -0.53413    -0.14735
  augment     0.29739     0.24770     0.26153    -0.01482    -0.04632    -0.01277
  Kinetic    21.30279    17.77529    18.75994    -1.05309    -3.28876    -0.90718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03088     0.74976     0.54888     0.21465     0.67031     0.18490
  in kB       0.04947     1.20125     0.87940     0.34390     1.07396     0.29624
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.052       1.235       0.930       0.353       1.033       0.285

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.440E+01 -.159E+02 -.137E+02   0.600E+01 0.218E+02 0.187E+02   -.119E+01 -.431E+01 -.371E+01   -.726E-05 -.348E-04 -.182E-04
   0.440E+01 0.159E+02 0.137E+02   -.600E+01 -.218E+02 -.187E+02   0.119E+01 0.431E+01 0.371E+01   0.740E-05 0.343E-04 0.173E-04
 -----------------------------------------------------------------------------------------------
   0.418E-06 -.282E-06 0.482E-06   0.000E+00 0.000E+00 0.000E+00   0.194E-06 -.455E-07 0.113E-06   0.146E-06 -.443E-06 -.978E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07160      5.25957      5.22360         0.416047      1.508864      1.299890
      4.92840      4.74043      4.77640        -0.416046     -1.508865     -1.299890
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444473 eV

  energy  without entropy=       -6.72444473  energy(sigma->0) =       -6.72444473
 d Force =-0.1395935E-05[ 0.377E-03,-0.379E-03]  d Energy =-0.1022316E-05-0.374E-06
 d Force =-0.1046499E-05[ 0.545E-02,-0.545E-02]  d Ewald  =-0.1047198E-05 0.699E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724445  see above
  kinetic energy EKIN   =         0.026880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.93 K)
  nose potential ES     =        -0.002616
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700151 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      0.0774: real time      0.0774
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3361: real time      1.3378


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0743
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0495: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1131: real time      0.1131
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4221: real time      0.4222

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1640284E-05  (-0.1083520E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Broyden mixing:
  rms(total) = 0.46382E-04    rms(broyden)= 0.46275E-04
  rms(prec ) = 0.63684E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457290
  -Hartree energ DENC   =       -28.37994115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42674168
  PAW double counting   =        26.93724874      -26.99680734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10994383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444257 eV

  energy without entropy =       -6.72444257  energy(sigma->0) =       -6.72444257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1788

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7248900E-06  (-0.2533614E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457290
  -Hartree energ DENC   =       -28.38018485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677627
  PAW double counting   =        26.93782093      -26.99738170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10973327
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444329 eV

  energy without entropy =       -6.72444329  energy(sigma->0) =       -6.72444329


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3805     alpha+bet : -0.0552

 val. band max:      -10.5548666359   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725693289   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3822973070
 Fermi energy:       -10.4753826812

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1726      0.00000
      3       0.5280      0.00000
      4       0.9738      0.00000
      5       0.9812      0.00000
      6       1.3278      0.00000
      7       1.3704      0.00000
      8       1.3871      0.00000
      9       1.9540      0.00000
     10       2.2609      0.00000
     11       2.2688      0.00000
     12       2.7208      0.00000
     13       2.7304      0.00000
     14       2.7553      0.00000
     15       2.8350      0.00000
     16       2.8790      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.008   0.007   0.002
 -4.041  -6.881   0.017   0.014   0.005
  0.008   0.017  -0.322   0.012   0.004
  0.007   0.014   0.012  -0.327   0.003
  0.002   0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.325  -0.267  -0.090
 -0.392   0.052   0.043   0.035   0.012
 -0.325   0.043   0.036   0.029   0.010
 -0.267   0.035   0.029   0.024   0.008
 -0.090   0.012   0.010   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1339
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1111: real time      0.1111
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1185: real time      0.1185
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.83673     9.03453     5.21677     3.23140     9.63187     2.65591
  Hartree     8.84869     9.96132     9.57058     0.32511     0.96906     0.26722
  E(xc)      -6.11045    -5.99731    -6.03706     0.03377     0.10064     0.02775
  Local     -16.74289   -23.78550   -21.31230    -2.08198    -6.20572    -1.71120
  n-local    -5.72445    -6.31914    -6.11034    -0.17749    -0.52901    -0.14588
  augment     0.29724     0.24564     0.26371    -0.01537    -0.04587    -0.01265
  Kinetic    21.29216    17.63017    18.91621    -1.09273    -3.25718    -0.89812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03332     0.77944     0.51731     0.22270     0.66379     0.18303
  in kB       0.05338     1.24881     0.82883     0.35680     1.06351     0.29325
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.056       1.281       0.881       0.365       1.023       0.282

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.448E+01 -.162E+02 -.134E+02   0.611E+01 0.222E+02 0.182E+02   -.121E+01 -.439E+01 -.361E+01   0.132E-04 0.503E-04 0.398E-04
   0.448E+01 0.162E+02 0.134E+02   -.611E+01 -.222E+02 -.182E+02   0.121E+01 0.439E+01 0.361E+01   -.109E-04 -.505E-04 -.415E-04
 -----------------------------------------------------------------------------------------------
   -.303E-05 0.189E-05 0.242E-05   0.000E+00 0.000E+00 0.000E+00   -.134E-05 0.238E-06 0.466E-06   0.226E-05 -.119E-06 -.163E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07292      5.26446      5.21736         0.423647      1.537117      1.263457
      4.92708      4.73554      4.78264        -0.423649     -1.537115     -1.263455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444329 eV

  energy  without entropy=       -6.72444329  energy(sigma->0) =       -6.72444329
 d Force =-0.1676791E-05[ 0.374E-03,-0.377E-03]  d Energy =-0.1438886E-05-0.238E-06
 d Force =-0.1545891E-05[ 0.542E-02,-0.542E-02]  d Ewald  =-0.1546713E-05 0.822E-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  =        -6.724443  see above
  kinetic energy EKIN   =         0.026706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.90 K)
  nose potential ES     =        -0.002450
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700152 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      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0083: real time      0.0084
     LOOP+:  cpu time      1.3326: real time      1.3347


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    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      0.1069: real time      0.1069
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4190: real time      0.4192

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8883701E-05  (-0.9387235E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.44752E-04    rms(broyden)= 0.44657E-04
  rms(prec ) = 0.93512E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457492
  -Hartree energ DENC   =       -28.38075364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42687869
  PAW double counting   =        26.93762429      -26.99719172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10925266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443368 eV

  energy without entropy =       -6.72443368  energy(sigma->0) =       -6.72443368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0549
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1043: real time      0.1044
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.3983: real time      0.3984

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1732988E-05  (-0.1141533E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.28324E-04    rms(broyden)= 0.28317E-04
  rms(prec ) = 0.75837E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3360
  2.3360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457492
  -Hartree energ DENC   =       -28.38056068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684679
  PAW double counting   =        26.93699324      -26.99655854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10941758
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443542 eV

  energy without entropy =       -6.72443542  energy(sigma->0) =       -6.72443542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    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      0.1064: real time      0.1064
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.3915: real time      0.3917

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4492830E-05  (-0.2834923E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14887E-04    rms(broyden)= 0.14886E-04
  rms(prec ) = 0.46498E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9482
  1.9482  1.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457492
  -Hartree energ DENC   =       -28.38024801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679136
  PAW double counting   =        26.93597201      -26.99553352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10968310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443991 eV

  energy without entropy =       -6.72443991  energy(sigma->0) =       -6.72443991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0659: 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      0.1061: real time      0.1061
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.3990: real time      0.3992

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4244326E-05  (-0.6433783E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.46171E-05    rms(broyden)= 0.46168E-05
  rms(prec ) = 0.13386E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0718
  5.9948  1.1046  2.1159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457492
  -Hartree energ DENC   =       -28.38047600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681370
  PAW double counting   =        26.93650137      -26.99606467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947991
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444415 eV

  energy without entropy =       -6.72444415  energy(sigma->0) =       -6.72444415


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    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      0.1717: real time      0.1718

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8376911E-06  (-0.2203269E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457492
  -Hartree energ DENC   =       -28.38046445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680868
  PAW double counting   =        26.93636435      -26.99592725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948767
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444499 eV

  energy without entropy =       -6.72444499  energy(sigma->0) =       -6.72444499


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3642     alpha+bet : -0.0552

 val. band max:      -10.5547438352   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1598147758   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3949290594
 Fermi energy:       -10.4752365512

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1598      0.00000
      3       0.5259      0.00000
      4       0.9791      0.00000
      5       0.9848      0.00000
      6       1.3621      0.00000
      7       1.3874      0.00000
      8       1.3924      0.00000
      9       1.9841      0.00000
     10       2.2878      0.00000
     11       2.3008      0.00000
     12       2.7211      0.00000
     13       2.7412      0.00000
     14       2.7641      0.00000
     15       2.8582      0.00000
     16       2.8831      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.008   0.007   0.002
 -4.041  -6.881   0.017   0.013   0.005
  0.008   0.017  -0.321   0.011   0.004
  0.007   0.013   0.011  -0.327   0.003
  0.002   0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.331  -0.260  -0.091
 -0.392   0.052   0.044   0.034   0.012
 -0.331   0.044   0.037   0.029   0.010
 -0.260   0.034   0.029   0.023   0.008
 -0.091   0.012   0.010   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1291: real time      0.1291
    FORLOC:  cpu time      0.0099: real time      0.0100
    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      0.1222: 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      -1.80513     9.45961     4.76009     3.34684     9.51848     2.62363
  Hartree     8.85189    10.00477     9.52380     0.33673     0.95764     0.26397
  E(xc)      -6.11016    -5.99293    -6.04184     0.03497     0.09946     0.02741
  Local     -16.76334   -24.06081   -21.01642    -2.15635    -6.13264    -1.69040
  n-local    -5.72615    -6.34236    -6.08534    -0.18383    -0.52278    -0.14411
  augment     0.29708     0.24359     0.26588    -0.01593    -0.04532    -0.01248
  Kinetic    21.28139    17.48690    19.06991    -1.13177    -3.21882    -0.88720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03532     0.80852     0.48581     0.23067     0.65602     0.18083
  in kB       0.05660     1.29540     0.77836     0.36957     1.05107     0.28972
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.059       1.325       0.832       0.378       1.011       0.279

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.456E+01 -.165E+02 -.130E+02   0.622E+01 0.226E+02 0.177E+02   -.123E+01 -.447E+01 -.350E+01   -.512E-07 -.866E-06 -.958E-06
   0.456E+01 0.165E+02 0.130E+02   -.622E+01 -.226E+02 -.177E+02   0.123E+01 0.447E+01 0.350E+01   0.483E-06 0.116E-05 0.115E-05
 -----------------------------------------------------------------------------------------------
   -.407E-06 -.628E-06 -.413E-06   0.000E+00 0.000E+00 0.000E+00   -.128E-06 -.782E-07 -.397E-07   0.431E-06 0.296E-06 0.197E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07420      5.26919      5.21102         0.431078      1.564718      1.226633
      4.92580      4.73081      4.78898        -0.431079     -1.564719     -1.226633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444499 eV

  energy  without entropy=       -6.72444499  energy(sigma->0) =       -6.72444499
 d Force =-0.1393428E-05[ 0.372E-03,-0.375E-03]  d Energy = 0.1699244E-05-0.309E-05
 d Force =-0.2022084E-05[ 0.538E-02,-0.539E-02]  d Ewald  =-0.2023020E-05 0.936E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724445  see above
  kinetic energy EKIN   =         0.026518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.73 K)
  nose potential ES     =        -0.002269
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700155 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=-0.989
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.5118: real time      2.5141


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.1178: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4112: real time      0.4113

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8041326E-05  (-0.6482828E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.25692E-04    rms(broyden)= 0.25544E-04
  rms(prec ) = 0.82260E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457740
  -Hartree energ DENC   =       -28.38038151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678634
  PAW double counting   =        26.93311816      -26.99267840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10954452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443611 eV

  energy without entropy =       -6.72443611  energy(sigma->0) =       -6.72443611


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.1200: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4047: real time      0.4050

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1329585E-05  (-0.1121231E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.20598E-04    rms(broyden)= 0.20589E-04
  rms(prec ) = 0.71775E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6681
  3.6681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457740
  -Hartree energ DENC   =       -28.38045217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679714
  PAW double counting   =        26.93344720      -26.99300846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948497
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443744 eV

  energy without entropy =       -6.72443744  energy(sigma->0) =       -6.72443744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    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      0.1071: real time      0.1071
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.3987: real time      0.3988

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5934575E-05  (-0.8340752E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.26900E-04    rms(broyden)= 0.26899E-04
  rms(prec ) = 0.35980E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7902
  3.0896  0.4909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457740
  -Hartree energ DENC   =       -28.38082340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685617
  PAW double counting   =        26.93495323      -26.99451929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10917391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444338 eV

  energy without entropy =       -6.72444338  energy(sigma->0) =       -6.72444338


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0426: real time      0.0426
       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) :-0.6044985E-08  (-0.2707878E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41457740
  -Hartree energ DENC   =       -28.38086225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686185
  PAW double counting   =        26.93508000      -26.99464648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10914033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444338 eV

  energy without entropy =       -6.72444338  energy(sigma->0) =       -6.72444338


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9623       2 -41.9623
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3635     alpha+bet : -0.0552

 val. band max:      -10.5545701637   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1592683182   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3953018455
 Fermi energy:       -10.4750680620

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1593      0.00000
      3       0.5284      0.00000
      4       0.9793      0.00000
      5       0.9846      0.00000
      6       1.3682      0.00000
      7       1.3781      0.00000
      8       1.3962      0.00000
      9       1.9736      0.00000
     10       2.2969      0.00000
     11       2.3010      0.00000
     12       2.7267      0.00000
     13       2.7398      0.00000
     14       2.7654      0.00000
     15       2.8606      0.00000
     16       2.8824      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.006   0.002
 -4.041  -6.881   0.017   0.013   0.005
  0.009   0.017  -0.321   0.011   0.004
  0.006   0.013   0.011  -0.328   0.003
  0.002   0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.337  -0.252  -0.093
 -0.392   0.052   0.045   0.033   0.012
 -0.337   0.045   0.038   0.029   0.011
 -0.252   0.033   0.029   0.021   0.008
 -0.093   0.012   0.011   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1247: real time      0.1248
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1105: real time      0.1106
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.77409     9.87774     4.31092     3.46032     9.38565     2.58604
  Hartree     8.85502    10.04751     9.47778     0.34814     0.94427     0.26018
  E(xc)      -6.10991    -5.98864    -6.04659     0.03616     0.09807     0.02702
  Local     -16.78341   -24.33160   -20.72539    -2.22945    -6.04702    -1.66617
  n-local    -5.72782    -6.36519    -6.06074    -0.19006    -0.51548    -0.14204
  augment     0.29692     0.24159     0.26803    -0.01647    -0.04469    -0.01230
  Kinetic    21.27078    17.34594    19.22106    -1.17013    -3.17388    -0.87448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03724     0.83709     0.45481     0.23850     0.64693     0.17826
  in kB       0.05966     1.34117     0.72869     0.38213     1.03649     0.28560
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.062       1.369       0.784       0.390       0.997       0.275

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.463E+01 -.168E+02 -.126E+02   0.632E+01 0.230E+02 0.172E+02   -.125E+01 -.454E+01 -.339E+01   -.231E-04 -.852E-04 -.553E-04
   0.463E+01 0.168E+02 0.126E+02   -.632E+01 -.230E+02 -.172E+02   0.125E+01 0.454E+01 0.339E+01   0.255E-04 0.954E-04 0.582E-04
 -----------------------------------------------------------------------------------------------
   -.308E-05 -.120E-04 -.514E-05   0.000E+00 0.000E+00 0.000E+00   -.374E-06 -.199E-05 0.105E-06   0.242E-05 0.102E-04 0.284E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07543      5.27377      5.20460         0.438272      1.591427      1.189337
      4.92457      4.72623      4.79540        -0.438274     -1.591431     -1.189339
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000004     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444338 eV

  energy  without entropy=       -6.72444338  energy(sigma->0) =       -6.72444338
 d Force =-0.8476517E-06[ 0.370E-03,-0.372E-03]  d Energy =-0.1608812E-05 0.761E-06
 d Force =-0.2471078E-05[ 0.534E-02,-0.535E-02]  d Ewald  =-0.2472112E-05 0.103E-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  =        -6.724443  see above
  kinetic energy EKIN   =         0.026321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.44 K)
  nose potential ES     =        -0.002077
  nose kinetic   EPS    =         0.000045
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.1084: real time      2.1106


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      0.4161: real time      0.4164

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2757345E-05  (-0.8855134E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.15512E-04    rms(broyden)= 0.15233E-04
  rms(prec ) = 0.29469E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458029
  -Hartree energ DENC   =       -28.38062959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683437
  PAW double counting   =        26.93179378      -26.99135837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10934753
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444062 eV

  energy without entropy =       -6.72444062  energy(sigma->0) =       -6.72444062


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0658: real time      0.0658
     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) :-0.8612152E-06  (-0.1931916E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458029
  -Hartree energ DENC   =       -28.38058696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682817
  PAW double counting   =        26.93169464      -26.99125856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938549
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444148 eV

  energy without entropy =       -6.72444148  energy(sigma->0) =       -6.72444148


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3747     alpha+bet : -0.0552

 val. band max:      -10.5546927427   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1667849795   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3879077632
 Fermi energy:       -10.4751299621

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1668      0.00000
      3       0.5306      0.00000
      4       0.9749      0.00000
      5       0.9836      0.00000
      6       1.3257      0.00000
      7       1.3721      0.00000
      8       1.4050      0.00000
      9       1.9588      0.00000
     10       2.2673      0.00000
     11       2.2752      0.00000
     12       2.7273      0.00000
     13       2.7306      0.00000
     14       2.7608      0.00000
     15       2.8324      0.00000
     16       2.8925      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.006   0.002
 -4.041  -6.881   0.018   0.013   0.005
  0.009   0.018  -0.320   0.011   0.004
  0.006   0.013   0.011  -0.328   0.003
  0.002   0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.342  -0.244  -0.094
 -0.392   0.052   0.045   0.032   0.012
 -0.342   0.045   0.039   0.028   0.011
 -0.244   0.032   0.028   0.020   0.008
 -0.094   0.012   0.011   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1240: real time      0.1241
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.74367    10.28803     3.87022     3.57159     9.23389     2.54328
  Hartree     8.85817    10.08954     9.43272     0.35934     0.92901     0.25588
  E(xc)      -6.10955    -5.98433    -6.05113     0.03732     0.09649     0.02657
  Local     -16.80314   -24.59745   -20.43995    -2.30115    -5.94927    -1.63863
  n-local    -5.72951    -6.38766    -6.03667    -0.19618    -0.50715    -0.13969
  augment     0.29677     0.23965     0.27016    -0.01701    -0.04397    -0.01210
  Kinetic    21.26066    17.20783    19.36962    -1.20776    -3.12257    -0.86002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03947     0.86536     0.42471     0.24616     0.63642     0.17530
  in kB       0.06323     1.38647     0.68047     0.39438     1.01966     0.28087
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.065       1.412       0.737       0.401       0.981       0.271

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.471E+01 -.171E+02 -.122E+02   0.642E+01 0.233E+02 0.166E+02   -.127E+01 -.461E+01 -.329E+01   -.803E-05 -.252E-04 -.152E-04
   0.471E+01 0.171E+02 0.122E+02   -.642E+01 -.233E+02 -.166E+02   0.127E+01 0.461E+01 0.329E+01   0.121E-04 0.358E-04 0.205E-04
 -----------------------------------------------------------------------------------------------
   -.571E-05 -.115E-04 -.886E-05   0.000E+00 0.000E+00 0.000E+00   -.135E-05 -.120E-05 -.116E-05   0.406E-05 0.106E-04 0.530E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07662      5.27819      5.19809         0.445183      1.617071      1.151452
      4.92338      4.72181      4.80191        -0.445186     -1.617073     -1.151456
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000002     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444148 eV

  energy  without entropy=       -6.72444148  energy(sigma->0) =       -6.72444148
 d Force =-0.3811677E-06[ 0.368E-03,-0.368E-03]  d Energy =-0.1902175E-05 0.152E-05
 d Force =-0.2889490E-05[ 0.530E-02,-0.531E-02]  d Ewald  =-0.2890620E-05 0.113E-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  =        -6.724441  see above
  kinetic energy EKIN   =         0.026118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.09 K)
  nose potential ES     =        -0.001877
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700152 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3134: real time      1.3154


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0497: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.1184: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4143: real time      0.4145

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2315954E-06  (-0.8242234E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448725 magnetization 

 Broyden mixing:
  rms(total) = 0.41839E-04    rms(broyden)= 0.41717E-04
  rms(prec ) = 0.58013E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458356
  -Hartree energ DENC   =       -28.38016293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677543
  PAW double counting   =        26.92851540      -26.98807546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10976328
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444085 eV

  energy without entropy =       -6.72444085  energy(sigma->0) =       -6.72444085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1639: real time      0.1640

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5421839E-06  (-0.4300071E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458356
  -Hartree energ DENC   =       -28.38042109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681153
  PAW double counting   =        26.92904429      -26.98860653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10953958
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444139 eV

  energy without entropy =       -6.72444139  energy(sigma->0) =       -6.72444139


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3798     alpha+bet : -0.0552

 val. band max:      -10.5547697923   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722001011   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3825696912
 Fermi energy:       -10.4753061118

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1722      0.00000
      3       0.5261      0.00000
      4       0.9738      0.00000
      5       0.9826      0.00000
      6       1.3330      0.00000
      7       1.3688      0.00000
      8       1.3864      0.00000
      9       1.9628      0.00000
     10       2.2556      0.00000
     11       2.2681      0.00000
     12       2.7182      0.00000
     13       2.7315      0.00000
     14       2.7550      0.00000
     15       2.8404      0.00000
     16       2.8757      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.006   0.002
 -4.041  -6.881   0.018   0.012   0.005
  0.009   0.018  -0.320   0.011   0.004
  0.006   0.012   0.011  -0.329   0.003
  0.002   0.005   0.004   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.348  -0.236  -0.096
 -0.392   0.052   0.046   0.031   0.013
 -0.348   0.046   0.041   0.028   0.011
 -0.236   0.031   0.028   0.019   0.008
 -0.096   0.013   0.011   0.008   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1265: real time      0.1265
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1107: real time      0.1107
    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      -1.71395    10.68969     3.43884     3.68043     9.06375     2.49551
  Hartree     8.86124    10.13068     9.38860     0.37029     0.91189     0.25108
  E(xc)      -6.10921    -5.98013    -6.05559     0.03845     0.09471     0.02607
  Local     -16.82242   -24.85768   -20.16053    -2.37127    -5.83968    -1.60785
  n-local    -5.73116    -6.40965    -6.01309    -0.20216    -0.49781    -0.13707
  augment     0.29662     0.23776     0.27223    -0.01753    -0.04316    -0.01187
  Kinetic    21.25072    17.07260    19.51500    -1.24457    -3.06505    -0.84387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04159     0.89301     0.39519     0.25364     0.62465     0.17200
  in kB       0.06663     1.43076     0.63317     0.40638     1.00081     0.27558
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.068       1.455       0.691       0.413       0.964       0.266

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.478E+01 -.174E+02 -.118E+02   0.652E+01 0.237E+02 0.161E+02   -.129E+01 -.469E+01 -.318E+01   -.169E-05 0.742E-05 -.437E-05
   0.478E+01 0.174E+02 0.118E+02   -.652E+01 -.237E+02 -.161E+02   0.129E+01 0.469E+01 0.318E+01   -.849E-05 -.254E-04 -.494E-05
 -----------------------------------------------------------------------------------------------
   0.111E-04 0.244E-04 0.130E-04   0.000E+00 0.000E+00 0.000E+00   0.257E-05 0.312E-05 0.727E-06   -.102E-04 -.179E-04 -.931E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07776      5.28245      5.19151         0.451847      1.641821      1.113196
      4.92224      4.71755      4.80849        -0.451844     -1.641811     -1.113191
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000010      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444139 eV

  energy  without entropy=       -6.72444139  energy(sigma->0) =       -6.72444139
 d Force =-0.1052305E-06[ 0.365E-03,-0.365E-03]  d Energy =-0.8743589E-07-0.178E-07
 d Force =-0.3274423E-05[ 0.526E-02,-0.527E-02]  d Ewald  =-0.3275632E-05 0.121E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1542: 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  =        -6.724441  see above
  kinetic energy EKIN   =         0.025913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.70 K)
  nose potential ES     =        -0.001673
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700152 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      0.0728: real time      0.0728
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3033: real time      1.3050


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4187

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2427298E-05  (-0.8601391E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Broyden mixing:
  rms(total) = 0.28078E-04    rms(broyden)= 0.27927E-04
  rms(prec ) = 0.52258E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458719
  -Hartree energ DENC   =       -28.38056112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683998
  PAW double counting   =        26.92740461      -26.98696884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10942667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443842 eV

  energy without entropy =       -6.72443842  energy(sigma->0) =       -6.72443842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0661: real time      0.0661
     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) :-0.7937116E-06  (-0.1566116E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41458719
  -Hartree energ DENC   =       -28.38039257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681276
  PAW double counting   =        26.92698069      -26.98654387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10956984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443922 eV

  energy without entropy =       -6.72443922  energy(sigma->0) =       -6.72443922


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4754     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.5547849183   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1775762035   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3772087148
 Fermi energy:       -10.4754099311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1776      0.00000
      3       0.5242      0.00000
      4       0.9726      0.00000
      5       0.9812      0.00000
      6       1.3348      0.00000
      7       1.3595      0.00000
      8       1.3748      0.00000
      9       1.9614      0.00000
     10       2.2485      0.00000
     11       2.2647      0.00000
     12       2.7138      0.00000
     13       2.7312      0.00000
     14       2.7533      0.00000
     15       2.8390      0.00000
     16       2.8607      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.006   0.002
 -4.041  -6.881   0.018   0.012   0.005
  0.009   0.018  -0.320   0.011   0.005
  0.006   0.012   0.011  -0.329   0.003
  0.002   0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.353  -0.227  -0.097
 -0.392   0.052   0.047   0.030   0.013
 -0.353   0.047   0.042   0.027   0.012
 -0.227   0.030   0.027   0.017   0.007
 -0.097   0.013   0.012   0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1220: real time      0.1220
    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      0.0160: real time      0.0160
    MIXING:  cpu time      0.1210: real time      0.1210
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68496    11.08195     3.01759     3.78664     8.87582     2.44289
  Hartree     8.86420    10.17082     9.34548     0.38097     0.89299     0.24579
  E(xc)      -6.10892    -5.97605    -6.05997     0.03956     0.09274     0.02553
  Local     -16.84120   -25.11179   -19.88764    -2.43970    -5.71859    -1.57395
  n-local    -5.73274    -6.43110    -5.99005    -0.20799    -0.48749    -0.13417
  augment     0.29648     0.23592     0.27423    -0.01803    -0.04226    -0.01163
  Kinetic    21.24092    16.94044    19.65687    -1.28049    -3.00150    -0.82608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04353     0.91994     0.36625     0.26097     0.61171     0.16837
  in kB       0.06974     1.47390     0.58680     0.41811     0.98007     0.26976
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.071       1.496       0.646       0.424       0.944       0.260

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.485E+01 -.176E+02 -.114E+02   0.661E+01 0.240E+02 0.155E+02   -.131E+01 -.475E+01 -.307E+01   0.153E-06 0.122E-04 -.700E-05
   0.485E+01 0.176E+02 0.114E+02   -.661E+01 -.240E+02 -.155E+02   0.131E+01 0.475E+01 0.307E+01   -.233E-05 -.697E-05 0.123E-04
 -----------------------------------------------------------------------------------------------
   0.212E-05 -.566E-05 -.607E-05   0.000E+00 0.000E+00 0.000E+00   0.109E-05 -.632E-06 -.145E-05   -.218E-05 0.527E-05 0.533E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07886      5.28655      5.18486         0.458254      1.665712      1.074616
      4.92114      4.71345      4.81514        -0.458253     -1.665713     -1.074618
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443922 eV

  energy  without entropy=       -6.72443922  energy(sigma->0) =       -6.72443922
 d Force =-0.4116846E-06[ 0.361E-03,-0.362E-03]  d Energy =-0.2175771E-05 0.176E-05
 d Force =-0.3623454E-05[ 0.522E-02,-0.522E-02]  d Ewald  =-0.3624737E-05 0.128E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.025708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.32 K)
  nose potential ES     =        -0.001468
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700150 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      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3081: real time      1.3100


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0752
    SETDIJ:  cpu time      0.0663: 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      0.1077: real time      0.1077
    MIXING:  cpu time      0.1189: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4256: real time      0.4257

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5107314E-06  (-0.6030390E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.12969E-04    rms(broyden)= 0.12642E-04
  rms(prec ) = 0.36516E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459112
  -Hartree energ DENC   =       -28.38027658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679542
  PAW double counting   =        26.92520738      -26.98477084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10967083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443791 eV

  energy without entropy =       -6.72443791  energy(sigma->0) =       -6.72443791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0426: real time      0.0426
       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) :-0.6573268E-06  (-0.2953996E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459112
  -Hartree energ DENC   =       -28.38031863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679980
  PAW double counting   =        26.92526468      -26.98482803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10963393
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443857 eV

  energy without entropy =       -6.72443857  energy(sigma->0) =       -6.72443857


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3830     alpha+bet : -0.0552

 val. band max:      -10.5548169665   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762659436   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3785510230
 Fermi energy:       -10.4754748722

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1763      0.00000
      3       0.5239      0.00000
      4       0.9736      0.00000
      5       0.9801      0.00000
      6       1.3470      0.00000
      7       1.3546      0.00000
      8       1.3753      0.00000
      9       1.9658      0.00000
     10       2.2525      0.00000
     11       2.2725      0.00000
     12       2.7123      0.00000
     13       2.7336      0.00000
     14       2.7548      0.00000
     15       2.8461      0.00000
     16       2.8551      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.006   0.003
 -4.041  -6.881   0.018   0.011   0.005
  0.009   0.018  -0.319   0.010   0.005
  0.006   0.011   0.010  -0.330   0.003
  0.003   0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393  -0.357  -0.219  -0.098
 -0.393   0.052   0.047   0.029   0.013
 -0.357   0.047   0.043   0.026   0.012
 -0.219   0.029   0.026   0.016   0.007
 -0.098   0.013   0.012   0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1241: real time      0.1241
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1123: real time      0.1123
    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      -1.65677    11.46414     2.60722     3.89003     8.67068     2.38559
  Hartree     8.86709    10.20995     9.30348     0.39138     0.87235     0.24002
  E(xc)      -6.10861    -5.97206    -6.06423     0.04065     0.09060     0.02493
  Local     -16.85947   -25.35940   -19.62180    -2.50632    -5.58643    -1.53703
  n-local    -5.73429    -6.45202    -5.96761    -0.21367    -0.47623    -0.13102
  augment     0.29635     0.23413     0.27617    -0.01853    -0.04128    -0.01136
  Kinetic    21.23147    16.81172    19.79515    -1.31546    -2.93214    -0.80670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04551     0.94621     0.33813     0.26807     0.59755     0.16441
  in kB       0.07292     1.51600     0.54174     0.42950     0.95739     0.26342
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.074       1.537       0.602       0.435       0.922       0.254

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.491E+01 -.178E+02 -.109E+02   0.670E+01 0.244E+02 0.149E+02   -.133E+01 -.482E+01 -.295E+01   0.477E-05 0.247E-04 0.346E-05
   0.491E+01 0.178E+02 0.109E+02   -.670E+01 -.244E+02 -.149E+02   0.133E+01 0.482E+01 0.295E+01   -.343E-05 -.155E-04 0.177E-05
 -----------------------------------------------------------------------------------------------
   -.345E-05 -.112E-04 -.729E-05   0.000E+00 0.000E+00 0.000E+00   -.808E-06 -.116E-05 -.786E-06   0.134E-05 0.925E-05 0.523E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07992      5.29048      5.17814         0.464361      1.688574      1.035586
      4.92008      4.70952      4.82186        -0.464364     -1.688577     -1.035589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000003     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443857 eV

  energy  without entropy=       -6.72443857  energy(sigma->0) =       -6.72443857
 d Force =-0.1075770E-05[ 0.358E-03,-0.360E-03]  d Energy =-0.6471162E-06-0.429E-06
 d Force =-0.3934700E-05[ 0.518E-02,-0.518E-02]  d Ewald  =-0.3936036E-05 0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1549: 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  =        -6.724439  see above
  kinetic energy EKIN   =         0.025506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.98 K)
  nose potential ES     =        -0.001265
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700151 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      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3166: real time      1.3183


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1037: real time      0.1037
    MIXING:  cpu time      0.1183: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4144: real time      0.4146

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2978101E-07  (-0.3491575E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.20072E-04    rms(broyden)= 0.19864E-04
  rms(prec ) = 0.34181E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459533
  -Hartree energ DENC   =       -28.38065003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682825
  PAW double counting   =        26.92443620      -26.98399931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10933480
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443794 eV

  energy without entropy =       -6.72443794  energy(sigma->0) =       -6.72443794


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: 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      0.1792

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5025417E-06  (-0.2541576E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459533
  -Hartree energ DENC   =       -28.38057762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681782
  PAW double counting   =        26.92428767      -26.98385056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939752
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443844 eV

  energy without entropy =       -6.72443844  energy(sigma->0) =       -6.72443844


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3669     alpha+bet : -0.0552

 val. band max:      -10.5546987585   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1626279942   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3920707643
 Fermi energy:       -10.4752194340

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1626      0.00000
      3       0.5289      0.00000
      4       0.9778      0.00000
      5       0.9813      0.00000
      6       1.3591      0.00000
      7       1.3772      0.00000
      8       1.3934      0.00000
      9       1.9679      0.00000
     10       2.2973      0.00000
     11       2.3014      0.00000
     12       2.7248      0.00000
     13       2.7397      0.00000
     14       2.7632      0.00000
     15       2.8502      0.00000
     16       2.8784      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.005   0.003
 -4.041  -6.881   0.019   0.011   0.005
  0.009   0.019  -0.319   0.010   0.005
  0.005   0.011   0.010  -0.330   0.003
  0.003   0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.393  -0.362  -0.211  -0.100
 -0.393   0.052   0.048   0.028   0.013
 -0.362   0.048   0.044   0.026   0.012
 -0.211   0.028   0.026   0.015   0.007
 -0.100   0.013   0.012   0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1247: real time      0.1247
    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      0.1112
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1215: real time      0.1215
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62942    11.83560     2.20841     3.99043     8.44894     2.32377
  Hartree     8.86986    10.24793     9.26264     0.40147     0.85003     0.23380
  E(xc)      -6.10835    -5.96821    -6.06841     0.04170     0.08828     0.02428
  Local     -16.87716   -25.59999   -19.36341    -2.57100    -5.44355    -1.49720
  n-local    -5.73577    -6.47232    -5.94578    -0.21918    -0.46406    -0.12763
  augment     0.29621     0.23239     0.27804    -0.01901    -0.04022    -0.01107
  Kinetic    21.22217    16.68654    19.92940    -1.34941    -2.85713    -0.78579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04729     0.97170     0.31062     0.27500     0.58231     0.16016
  in kB       0.07577     1.55683     0.49768     0.44059     0.93296     0.25661
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.077       1.576       0.559       0.446       0.899       0.248

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.497E+01 -.181E+02 -.105E+02   0.679E+01 0.247E+02 0.144E+02   -.134E+01 -.488E+01 -.284E+01   -.796E-05 -.322E-04 -.671E-05
   0.497E+01 0.181E+02 0.105E+02   -.679E+01 -.247E+02 -.144E+02   0.134E+01 0.488E+01 0.284E+01   0.410E-06 0.366E-05 -.713E-05
 -----------------------------------------------------------------------------------------------
   0.921E-05 0.363E-04 0.202E-04   0.000E+00 0.000E+00 0.000E+00   0.122E-05 0.477E-05 0.223E-05   -.755E-05 -.285E-04 -.138E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08093      5.29426      5.17135         0.470234      1.710598      0.996221
      4.91907      4.70574      4.82865        -0.470231     -1.710585     -0.996212
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000013      0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443844 eV

  energy  without entropy=       -6.72443844  energy(sigma->0) =       -6.72443844
 d Force =-0.1567132E-05[ 0.355E-03,-0.358E-03]  d Energy =-0.1250040E-06-0.144E-05
 d Force =-0.4206800E-05[ 0.513E-02,-0.514E-02]  d Ewald  =-0.4208186E-05 0.139E-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  =        -6.724438  see above
  kinetic energy EKIN   =         0.025310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.71 K)
  nose potential ES     =        -0.001068
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700152 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0723: real time      0.0728
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3196: real time      1.3219


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0755
    SETDIJ:  cpu time      0.0661: 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      0.1024: real time      0.1025
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4152: real time      0.4155

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4769098E-05  (-0.5053615E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.24602E-04    rms(broyden)= 0.24455E-04
  rms(prec ) = 0.66945E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459977
  -Hartree energ DENC   =       -28.38058032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680571
  PAW double counting   =        26.92362838      -26.98319070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938244
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443317 eV

  energy without entropy =       -6.72443317  energy(sigma->0) =       -6.72443317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9040920E-06  (-0.7251668E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41459977
  -Hartree energ DENC   =       -28.38061913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681365
  PAW double counting   =        26.92378587      -26.98334864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935203
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443408 eV

  energy without entropy =       -6.72443408  energy(sigma->0) =       -6.72443408


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3740     alpha+bet : -0.0552

 val. band max:      -10.5546760134   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1697434973   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3849325161
 Fermi energy:       -10.4752428512

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1697      0.00000
      3       0.5288      0.00000
      4       0.9735      0.00000
      5       0.9772      0.00000
      6       1.3475      0.00000
      7       1.3679      0.00000
      8       1.3904      0.00000
      9       1.9604      0.00000
     10       2.2860      0.00000
     11       2.2975      0.00000
     12       2.7220      0.00000
     13       2.7366      0.00000
     14       2.7564      0.00000
     15       2.8374      0.00000
     16       2.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.009   0.005   0.003
 -4.041  -6.881   0.019   0.010   0.005
  0.009   0.019  -0.318   0.010   0.005
  0.005   0.010   0.010  -0.331   0.003
  0.003   0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.367  -0.202  -0.101
 -0.392   0.052   0.048   0.027   0.013
 -0.367   0.048   0.045   0.025   0.012
 -0.202   0.027   0.025   0.014   0.007
 -0.101   0.013   0.012   0.007   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1240: real time      0.1240
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1192: 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      -1.60296    12.19578     1.82177     4.08767     8.21122     2.25761
  Hartree     8.87257    10.28478     9.22308     0.41126     0.82612     0.22714
  E(xc)      -6.10807    -5.96446    -6.07243     0.04271     0.08580     0.02359
  Local     -16.89430   -25.83331   -19.11295    -2.63365    -5.29040    -1.45457
  n-local    -5.73722    -6.49203    -5.92464    -0.22453    -0.45100    -0.12399
  augment     0.29608     0.23071     0.27984    -0.01948    -0.03908    -0.01075
  Kinetic    21.21328    16.56526    20.05961    -1.38229    -2.77675    -0.76342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04913     0.99648     0.28404     0.28169     0.56591     0.15561
  in kB       0.07871     1.59654     0.45508     0.45132     0.90668     0.24931
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.080       1.614       0.517       0.456       0.874       0.241

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.503E+01 -.183E+02 -.101E+02   0.687E+01 0.250E+02 0.138E+02   -.136E+01 -.494E+01 -.273E+01   0.621E-05 0.147E-05 0.162E-04
   0.503E+01 0.183E+02 0.101E+02   -.687E+01 -.250E+02 -.138E+02   0.136E+01 0.494E+01 0.273E+01   0.659E-05 0.248E-04 -.274E-05
 -----------------------------------------------------------------------------------------------
   -.137E-04 -.359E-04 -.201E-04   0.000E+00 0.000E+00 0.000E+00   -.236E-05 -.440E-05 -.241E-05   0.128E-04 0.262E-04 0.135E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08190      5.29787      5.16451         0.475840      1.731613      0.956359
      4.91810      4.70213      4.83549        -0.475843     -1.731627     -0.956368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000014     -0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443408 eV

  energy  without entropy=       -6.72443408  energy(sigma->0) =       -6.72443408
 d Force =-0.1190050E-05[ 0.353E-03,-0.355E-03]  d Energy =-0.4367548E-05 0.318E-05
 d Force =-0.4438806E-05[ 0.510E-02,-0.510E-02]  d Ewald  =-0.4440228E-05 0.142E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1545


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724434  see above
  kinetic energy EKIN   =         0.025125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.57 K)
  nose potential ES     =        -0.000880
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700149 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3033: real time      1.3051


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0496: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4235: real time      0.4237

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4131522E-05  (-0.6339075E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.28080E-04    rms(broyden)= 0.27917E-04
  rms(prec ) = 0.39095E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460440
  -Hartree energ DENC   =       -28.38073613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684317
  PAW double counting   =        26.92497303      -26.98453784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10927036
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443730 eV

  energy without entropy =       -6.72443730  energy(sigma->0) =       -6.72443730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3252919E-06  (-0.1884974E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460440
  -Hartree energ DENC   =       -28.38064907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683067
  PAW double counting   =        26.92478668      -26.98435080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10934594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443763 eV

  energy without entropy =       -6.72443763  energy(sigma->0) =       -6.72443763


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3706     alpha+bet : -0.0552

 val. band max:      -10.5546729679   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654346480   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3892383199
 Fermi energy:       -10.4751860176

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1654      0.00000
      3       0.5266      0.00000
      4       0.9768      0.00000
      5       0.9804      0.00000
      6       1.3513      0.00000
      7       1.3792      0.00000
      8       1.3899      0.00000
      9       1.9715      0.00000
     10       2.2826      0.00000
     11       2.2937      0.00000
     12       2.7223      0.00000
     13       2.7369      0.00000
     14       2.7588      0.00000
     15       2.8437      0.00000
     16       2.8797      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.005   0.003
 -4.041  -6.881   0.019   0.010   0.005
  0.010   0.019  -0.318   0.010   0.005
  0.005   0.010   0.010  -0.331   0.003
  0.003   0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.371  -0.194  -0.102
 -0.392   0.052   0.049   0.026   0.013
 -0.371   0.049   0.046   0.024   0.013
 -0.194   0.026   0.024   0.013   0.007
 -0.102   0.013   0.013   0.007   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1230: real time      0.1231
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1124
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.57741    12.54415     1.44787     4.18163     7.95811     2.18727
  Hartree     8.87517    10.32043     9.18480     0.42071     0.80065     0.22007
  E(xc)      -6.10782    -5.96085    -6.07634     0.04369     0.08315     0.02285
  Local     -16.91085   -26.05897   -18.87072    -2.69418    -5.12731    -1.40925
  n-local    -5.73861    -6.51107    -5.90418    -0.22969    -0.43710    -0.12013
  augment     0.29596     0.22908     0.28160    -0.01992    -0.03789    -0.01042
  Kinetic    21.20463    16.44787    20.18554    -1.41407    -2.69115    -0.73963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05081     1.02038     0.25831     0.28817     0.54846     0.15077
  in kB       0.08141     1.63484     0.41386     0.46171     0.87873     0.24156
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.083       1.651       0.477       0.466       0.847       0.233

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.509E+01 -.185E+02 -.968E+01   0.694E+01 0.253E+02 0.132E+02   -.137E+01 -.500E+01 -.261E+01   -.188E-04 -.719E-04 -.385E-04
   0.509E+01 0.185E+02 0.968E+01   -.694E+01 -.253E+02 -.132E+02   0.137E+01 0.500E+01 0.261E+01   -.278E-05 -.250E-05 -.511E-05
 -----------------------------------------------------------------------------------------------
   0.293E-04 0.102E-03 0.563E-04   0.000E+00 0.000E+00 0.000E+00   0.396E-05 0.125E-04 0.701E-05   -.216E-04 -.744E-04 -.436E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08282      5.30133      5.15761         0.481229      1.751763      0.916227
      4.91718      4.69867      4.84239        -0.481217     -1.751724     -0.916207
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000040      0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443763 eV

  energy  without entropy=       -6.72443763  energy(sigma->0) =       -6.72443763
 d Force =-0.2366425E-06[ 0.351E-03,-0.352E-03]  d Energy = 0.3552721E-05-0.379E-05
 d Force =-0.4630308E-05[ 0.506E-02,-0.507E-02]  d Ewald  =-0.4631754E-05 0.145E-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  =        -6.724438  see above
  kinetic energy EKIN   =         0.024954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.58 K)
  nose potential ES     =        -0.000704
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3092: real time      1.3110


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    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      0.1132: real time      0.1132
    MIXING:  cpu time      0.1181: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.4218: real time      0.4220

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1117611E-05  (-0.7096556E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.38194E-04    rms(broyden)= 0.38108E-04
  rms(prec ) = 0.52169E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460920
  -Hartree energ DENC   =       -28.38009764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42676828
  PAW double counting   =        26.92529799      -26.98485919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10984125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443619 eV

  energy without entropy =       -6.72443619  energy(sigma->0) =       -6.72443619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5644642E-06  (-0.1408644E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41460920
  -Hartree energ DENC   =       -28.38020895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678273
  PAW double counting   =        26.92554756      -26.98510973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10974399
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443675 eV

  energy without entropy =       -6.72443675  energy(sigma->0) =       -6.72443675


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9628
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.5548719942   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757309673   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3791410269
 Fermi energy:       -10.4755024164

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1757      0.00000
      3       0.5250      0.00000
      4       0.9737      0.00000
      5       0.9793      0.00000
      6       1.3397      0.00000
      7       1.3604      0.00000
      8       1.3763      0.00000
      9       1.9675      0.00000
     10       2.2489      0.00000
     11       2.2676      0.00000
     12       2.7166      0.00000
     13       2.7322      0.00000
     14       2.7526      0.00000
     15       2.8446      0.00000
     16       2.8597      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.005   0.003
 -4.041  -6.881   0.019   0.010   0.005
  0.010   0.019  -0.317   0.009   0.005
  0.005   0.010   0.009  -0.331   0.003
  0.003   0.005   0.005   0.003  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.375  -0.185  -0.103
 -0.392   0.052   0.050   0.025   0.014
 -0.375   0.050   0.047   0.023   0.013
 -0.185   0.025   0.023   0.012   0.006
 -0.103   0.014   0.013   0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1242: real time      0.1242
    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      0.0164: real time      0.0164
    MIXING:  cpu time      0.1176: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55283    12.88023     1.08721     4.27217     7.69019     2.11291
  Hartree     8.87774    10.35490     9.14794     0.42982     0.77371     0.21259
  E(xc)      -6.10751    -5.95730    -6.08003     0.04464     0.08036     0.02208
  Local     -16.92681   -26.27679   -18.63712    -2.75253    -4.95473    -1.36135
  n-local    -5.73999    -6.52950    -5.88448    -0.23467    -0.42240    -0.11604
  augment     0.29584     0.22750     0.28331    -0.02035    -0.03662    -0.01006
  Kinetic    21.19651    16.33477    20.30720    -1.44469    -2.60058    -0.71449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05269     1.04355     0.23377     0.29439     0.52992     0.14563
  in kB       0.08442     1.67195     0.37454     0.47166     0.84903     0.23333
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.085       1.686       0.439       0.476       0.819       0.225

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.514E+01 -.187E+02 -.926E+01   0.702E+01 0.255E+02 0.126E+02   -.139E+01 -.505E+01 -.250E+01   0.285E-04 0.109E-03 0.509E-04
   0.514E+01 0.187E+02 0.926E+01   -.702E+01 -.255E+02 -.126E+02   0.139E+01 0.505E+01 0.250E+01   0.333E-05 0.734E-05 0.123E-04
 -----------------------------------------------------------------------------------------------
   -.419E-04 -.152E-03 -.812E-04   0.000E+00 0.000E+00 0.000E+00   -.539E-05 -.187E-04 -.107E-04   0.318E-04 0.117E-03 0.633E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08370      5.30463      5.15066         0.486306      1.770747      0.875628
      4.91630      4.69537      4.84934        -0.486321     -1.770802     -0.875657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015     -0.000055     -0.000029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443675 eV

  energy  without entropy=       -6.72443675  energy(sigma->0) =       -6.72443675
 d Force = 0.7342674E-06[ 0.350E-03,-0.349E-03]  d Energy =-0.8784389E-06 0.161E-05
 d Force =-0.4781117E-05[ 0.503E-02,-0.504E-02]  d Ewald  =-0.4792356E-05 0.112E-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  =        -6.724437  see above
  kinetic energy EKIN   =         0.024800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.78 K)
  nose potential ES     =        -0.000542
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700151 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0724: real time      0.0724
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3080: real time      1.3098


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0750
    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      0.1120: real time      0.1120
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      0.4208: real time      0.4210

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3963788E-05  (-0.5401631E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.46412E-04    rms(broyden)= 0.46312E-04
  rms(prec ) = 0.81944E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461409
  -Hartree energ DENC   =       -28.38057915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42685310
  PAW double counting   =        26.92863789      -26.98820483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443222 eV

  energy without entropy =       -6.72443222  energy(sigma->0) =       -6.72443222


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0548
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0575: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1129
    MIXING:  cpu time      0.1184: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time      0.4096: real time      0.4099

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1258149E-05  (-0.4705228E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.27469E-04    rms(broyden)= 0.27462E-04
  rms(prec ) = 0.62123E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1770
  2.1770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461409
  -Hartree energ DENC   =       -28.38044467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682970
  PAW double counting   =        26.92818460      -26.98774986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10955377
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443348 eV

  energy without entropy =       -6.72443348  energy(sigma->0) =       -6.72443348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1111: real time      0.1112
    MIXING:  cpu time      0.1212: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.3970: real time      0.3972

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2660843E-05  (-0.2160288E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.11356E-04    rms(broyden)= 0.11354E-04
  rms(prec ) = 0.39378E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  0.9698  2.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461409
  -Hartree energ DENC   =       -28.38031243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680195
  PAW double counting   =        26.92761332      -26.98717645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10966303
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443614 eV

  energy without entropy =       -6.72443614  energy(sigma->0) =       -6.72443614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1104: real time      0.1104
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4038: real time      0.4038

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1390301E-05  (-0.6521255E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.69530E-05    rms(broyden)= 0.69530E-05
  rms(prec ) = 0.28886E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8906
  5.6044  1.0332  2.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461409
  -Hartree energ DENC   =       -28.38037591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680642
  PAW double counting   =        26.92767615      -26.98723959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10960511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443753 eV

  energy without entropy =       -6.72443753  energy(sigma->0) =       -6.72443753


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0551
    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      0.1122: real time      0.1122
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4085: real time      0.4086

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2903500E-05  (-0.8520214E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.24481E-05    rms(broyden)= 0.24480E-05
  rms(prec ) = 0.31733E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1387
  7.7639  1.0636  1.8636  1.8636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461409
  -Hartree energ DENC   =       -28.38048125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680889
  PAW double counting   =        26.92763049      -26.98719396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444044 eV

  energy without entropy =       -6.72444044  energy(sigma->0) =       -6.72444044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    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
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3312906E-07  (-0.3252509E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461409
  -Hartree energ DENC   =       -28.38047887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680856
  PAW double counting   =        26.92761889      -26.98718232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10950723
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444047 eV

  energy without entropy =       -6.72444047  energy(sigma->0) =       -6.72444047


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3620     alpha+bet : -0.0552

 val. band max:      -10.5547536161   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1578734973   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3968801188
 Fermi energy:       -10.4752353971

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1579      0.00000
      3       0.5279      0.00000
      4       0.9797      0.00000
      5       0.9826      0.00000
      6       1.3707      0.00000
      7       1.3860      0.00000
      8       1.3922      0.00000
      9       1.9874      0.00000
     10       2.2917      0.00000
     11       2.2979      0.00000
     12       2.7264      0.00000
     13       2.7401      0.00000
     14       2.7623      0.00000
     15       2.8715      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
 -2.344  -4.041   0.010   0.005   0.003
 -4.041  -6.881   0.019   0.009   0.005
  0.010   0.019  -0.317   0.009   0.005
  0.005   0.009   0.009  -0.332   0.002
  0.003   0.005   0.005   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.379  -0.177  -0.104
 -0.392   0.052   0.050   0.023   0.014
 -0.379   0.050   0.048   0.023   0.013
 -0.177   0.023   0.023   0.011   0.006
 -0.104   0.014   0.013   0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1243: real time      0.1243
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1113: real time      0.1114
    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      -1.52924    13.20360     0.74025     4.35918     7.40805     2.03470
  Hartree     8.88013    10.38795     9.11240     0.43857     0.74531     0.20472
  E(xc)      -6.10729    -5.95396    -6.08368     0.04555     0.07741     0.02126
  Local     -16.94207   -26.48622   -18.41233    -2.80858    -4.77293    -1.31095
  n-local    -5.74127    -6.54717    -5.86548    -0.23944    -0.40690    -0.11174
  augment     0.29573     0.22596     0.28497    -0.02076    -0.03527    -0.00969
  Kinetic    21.18847    16.22578    20.42398    -1.47411    -2.50515    -0.68804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05419     1.06568     0.20985     0.30040     0.51051     0.14026
  in kB       0.08682     1.70741     0.33622     0.48130     0.81793     0.22471
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.088       1.720       0.401       0.485       0.789       0.217

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.519E+01 -.189E+02 -.883E+01   0.709E+01 0.258E+02 0.120E+02   -.140E+01 -.511E+01 -.238E+01   -.253E-06 -.111E-05 0.138E-06
   0.519E+01 0.189E+02 0.883E+01   -.709E+01 -.258E+02 -.120E+02   0.140E+01 0.511E+01 0.238E+01   -.102E-06 -.486E-06 0.519E-08
 -----------------------------------------------------------------------------------------------
   0.615E-06 0.310E-05 0.866E-06   0.000E+00 0.000E+00 0.000E+00   0.783E-07 0.519E-06 0.139E-06   -.355E-06 -.160E-05 0.143E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08453      5.30777      5.14365         0.491198      1.789003      0.834930
      4.91547      4.69223      4.85635        -0.491198     -1.789001     -0.834928
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444047 eV

  energy  without entropy=       -6.72444047  energy(sigma->0) =       -6.72444047
 d Force = 0.1182280E-05[ 0.348E-03,-0.345E-03]  d Energy = 0.3717669E-05-0.254E-05
 d Force =-0.4891241E-05[ 0.500E-02,-0.501E-02]  d Ewald  =-0.4892715E-05 0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1548


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.024663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.19 K)
  nose potential ES     =        -0.000397
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 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      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.9352: real time      2.9374


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    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      0.1142: real time      0.1143
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4263

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4592342E-05  (-0.3034272E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.35347E-04    rms(broyden)= 0.35271E-04
  rms(prec ) = 0.74612E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461905
  -Hartree energ DENC   =       -28.38051916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679352
  PAW double counting   =        26.92901557      -26.98857658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10945466
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443584 eV

  energy without entropy =       -6.72443584  energy(sigma->0) =       -6.72443584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1641: real time      0.1642

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8141867E-06  (-0.3967148E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41461905
  -Hartree energ DENC   =       -28.38060534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680844
  PAW double counting   =        26.92934304      -26.98890524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938303
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443666 eV

  energy without entropy =       -6.72443666  energy(sigma->0) =       -6.72443666


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9626
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3746     alpha+bet : -0.0552

 val. band max:      -10.5546915168   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1702199399   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3844715769
 Fermi energy:       -10.4752574270

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1702      0.00000
      3       0.5293      0.00000
      4       0.9729      0.00000
      5       0.9759      0.00000
      6       1.3448      0.00000
      7       1.3687      0.00000
      8       1.3901      0.00000
      9       1.9600      0.00000
     10       2.2860      0.00000
     11       2.2992      0.00000
     12       2.7227      0.00000
     13       2.7370      0.00000
     14       2.7547      0.00000
     15       2.8340      0.00000
     16       2.8708      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.004   0.003
 -4.041  -6.881   0.020   0.009   0.005
  0.010   0.020  -0.317   0.009   0.005
  0.004   0.009   0.009  -0.332   0.002
  0.003   0.005   0.005   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.382  -0.168  -0.105
 -0.392   0.052   0.051   0.022   0.014
 -0.382   0.051   0.049   0.022   0.014
 -0.168   0.022   0.022   0.010   0.006
 -0.105   0.014   0.014   0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1360: real time      0.1361
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1189: real time      0.1189
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50666    13.51382     0.40745     4.44254     7.11226     1.95280
  Hartree     8.88243    10.41968     9.07834     0.44696     0.71555     0.19648
  E(xc)      -6.10706    -5.95073    -6.08714     0.04642     0.07432     0.02040
  Local     -16.95669   -26.68717   -18.19674    -2.86230    -4.58236    -1.25819
  n-local    -5.74251    -6.56415    -5.84727    -0.24403    -0.39066    -0.10724
  augment     0.29561     0.22448     0.28657    -0.02115    -0.03386    -0.00930
  Kinetic    21.18087    16.12131    20.53605    -1.50230    -2.40512    -0.66034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05574     1.08698     0.18701     0.30614     0.49012     0.13461
  in kB       0.08930     1.74154     0.29962     0.49050     0.78526     0.21567
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.090       1.753       0.366       0.494       0.757       0.208

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.524E+01 -.191E+02 -.839E+01   0.715E+01 0.261E+02 0.115E+02   -.142E+01 -.515E+01 -.227E+01   0.234E-04 0.647E-04 0.455E-04
   0.524E+01 0.191E+02 0.839E+01   -.715E+01 -.261E+02 -.115E+02   0.142E+01 0.515E+01 0.227E+01   0.149E-04 0.582E-04 0.163E-04
 -----------------------------------------------------------------------------------------------
   -.479E-04 -.164E-03 -.804E-04   0.000E+00 0.000E+00 0.000E+00   -.626E-05 -.196E-04 -.111E-04   0.382E-04 0.123E-03 0.618E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08532      5.31075      5.13659         0.495790      1.806224      0.793874
      4.91468      4.68925      4.86341        -0.495806     -1.806285     -0.793904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000061     -0.000030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443666 eV

  energy  without entropy=       -6.72443666  energy(sigma->0) =       -6.72443666
 d Force = 0.8643281E-06[ 0.346E-03,-0.344E-03]  d Energy =-0.3811284E-05 0.468E-05
 d Force =-0.4960645E-05[ 0.497E-02,-0.498E-02]  d Ewald  =-0.4962111E-05 0.147E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724437  see above
  kinetic energy EKIN   =         0.024545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.83 K)
  nose potential ES     =        -0.000273
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700149 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
    WAVPRE:  cpu time      0.0734: real time      0.0735
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3251: real time      1.3269


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0737
    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      0.1066: real time      0.1066
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4167: real time      0.4169

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3575776E-05  (-0.3351512E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448711 magnetization 

 Broyden mixing:
  rms(total) = 0.42999E-04    rms(broyden)= 0.42884E-04
  rms(prec ) = 0.10443E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462404
  -Hartree energ DENC   =       -28.38104422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42686340
  PAW double counting   =        26.93234113      -26.99190664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10899640
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443227 eV

  energy without entropy =       -6.72443227  energy(sigma->0) =       -6.72443227


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    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
    CHARGE:  cpu time      0.1146: real time      0.1146
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.3995: real time      0.3997

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1426672E-05  (-0.3980116E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.27645E-04    rms(broyden)= 0.27637E-04
  rms(prec ) = 0.86553E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1654
  2.1654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462404
  -Hartree energ DENC   =       -28.38088574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42684316
  PAW double counting   =        26.93203336      -26.99159775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10913720
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443369 eV

  energy without entropy =       -6.72443369  energy(sigma->0) =       -6.72443369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1150: real time      0.1150
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4071: real time      0.4073

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3767226E-05  (-0.4096528E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.18593E-04    rms(broyden)= 0.18592E-04
  rms(prec ) = 0.54683E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6013
  1.3330  1.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462404
  -Hartree energ DENC   =       -28.38060471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681111
  PAW double counting   =        26.93168766      -26.99125029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10939171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443746 eV

  energy without entropy =       -6.72443746  energy(sigma->0) =       -6.72443746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0550
    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      0.1144: real time      0.1144
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4054: real time      0.4055

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2612675E-05  (-0.3212250E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.64674E-05    rms(broyden)= 0.64674E-05
  rms(prec ) = 0.26820E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5539
  7.6272  1.0007  2.0336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462404
  -Hartree energ DENC   =       -28.38056133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681208
  PAW double counting   =        26.93190624      -26.99146954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10943798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444007 eV

  energy without entropy =       -6.72444007  energy(sigma->0) =       -6.72444007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1059: real time      0.1059
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.3991: real time      0.3992

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1687185E-05  (-0.6576336E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.18687E-05    rms(broyden)= 0.18685E-05
  rms(prec ) = 0.25780E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4092
  8.7208  1.0202  1.9479  1.9479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462404
  -Hartree energ DENC   =       -28.38046981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680743
  PAW double counting   =        26.93199228      -26.99155578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952634
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444176 eV

  energy without entropy =       -6.72444176  energy(sigma->0) =       -6.72444176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0501: real time      0.0501
       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) :-0.1129247E-07  (-0.9247714E-11)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462404
  -Hartree energ DENC   =       -28.38047058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680750
  PAW double counting   =        26.93197692      -26.99154044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952564
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444177 eV

  energy without entropy =       -6.72444177  energy(sigma->0) =       -6.72444177


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3648     alpha+bet : -0.0552

 val. band max:      -10.5547628190   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1602973240   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3944654949
 Fermi energy:       -10.4752489836

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1603      0.00000
      3       0.5275      0.00000
      4       0.9789      0.00000
      5       0.9818      0.00000
      6       1.3606      0.00000
      7       1.3870      0.00000
      8       1.3925      0.00000
      9       1.9777      0.00000
     10       2.2961      0.00000
     11       2.2981      0.00000
     12       2.7236      0.00000
     13       2.7387      0.00000
     14       2.7624      0.00000
     15       2.8583      0.00000
     16       2.8842      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.004   0.003
 -4.041  -6.881   0.020   0.008   0.005
  0.010   0.020  -0.316   0.008   0.005
  0.004   0.008   0.008  -0.333   0.002
  0.003   0.005   0.005   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.386  -0.159  -0.106
 -0.392   0.052   0.051   0.021   0.014
 -0.386   0.051   0.050   0.021   0.014
 -0.159   0.021   0.021   0.009   0.006
 -0.106   0.014   0.014   0.006   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1214: real time      0.1214
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1249: real time      0.1249
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48512    13.81052     0.08922     4.52217     6.80336     1.86737
  Hartree     8.88464    10.45007     9.04577     0.45497     0.68448     0.18788
  E(xc)      -6.10683    -5.94764    -6.09045     0.04725     0.07109     0.01951
  Local     -16.97066   -26.87940   -17.99058    -2.91360    -4.38334    -1.20314
  n-local    -5.74369    -6.58038    -5.82986    -0.24840    -0.37370    -0.10255
  augment     0.29550     0.22306     0.28810    -0.02154    -0.03240    -0.00890
  Kinetic    21.17362    16.02134    20.64329    -1.52924    -2.30066    -0.63145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05720     1.10731     0.16523     0.31162     0.46883     0.12873
  in kB       0.09165     1.77411     0.26473     0.49927     0.75114     0.20624
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.092       1.785       0.332       0.502       0.724       0.199

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.529E+01 -.193E+02 -.796E+01   0.722E+01 0.263E+02 0.109E+02   -.143E+01 -.520E+01 -.215E+01   0.964E-06 0.362E-05 0.226E-05
   0.529E+01 0.193E+02 0.796E+01   -.722E+01 -.263E+02 -.109E+02   0.143E+01 0.520E+01 0.215E+01   -.101E-07 0.235E-06 0.337E-06
 -----------------------------------------------------------------------------------------------
   -.673E-06 -.351E-05 -.245E-05   0.000E+00 0.000E+00 0.000E+00   -.473E-08 -.274E-06 -.392E-06   0.954E-06 0.386E-05 0.260E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08607      5.31357      5.12948         0.500150      1.822644      0.752591
      4.91393      4.68643      4.87052        -0.500150     -1.822644     -0.752592
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444177 eV

  energy  without entropy=       -6.72444177  energy(sigma->0) =       -6.72444177
 d Force = 0.4511937E-06[ 0.344E-03,-0.343E-03]  d Energy = 0.5115087E-05-0.466E-05
 d Force =-0.4989930E-05[ 0.495E-02,-0.496E-02]  d Ewald  =-0.4991388E-05 0.146E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1544


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724442  see above
  kinetic energy EKIN   =         0.024447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.69 K)
  nose potential ES     =        -0.000169
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 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      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.9279: real time      2.9304


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    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      0.1027: real time      0.1027
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4166: real time      0.4168

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1829828E-04  (-0.6766467E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.35904E-04    rms(broyden)= 0.35834E-04
  rms(prec ) = 0.11437E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462902
  -Hartree energ DENC   =       -28.37990249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678443
  PAW double counting   =        26.93382785      -26.99339038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11005832
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442346 eV

  energy without entropy =       -6.72442346  energy(sigma->0) =       -6.72442346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    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      0.1055: real time      0.1055
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.3938: real time      0.3939

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2708634E-05  (-0.4354352E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.28255E-04    rms(broyden)= 0.28250E-04
  rms(prec ) = 0.99808E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1969
  2.1969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462902
  -Hartree energ DENC   =       -28.37998464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42678868
  PAW double counting   =        26.93392244      -26.99348540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10998270
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442617 eV

  energy without entropy =       -6.72442617  energy(sigma->0) =       -6.72442617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1080: real time      0.1081
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4010: real time      0.4012

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1061637E-04  (-0.1733254E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.28478E-04    rms(broyden)= 0.28478E-04
  rms(prec ) = 0.53446E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6015
  0.9225  2.2805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462902
  -Hartree energ DENC   =       -28.38053349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683610
  PAW double counting   =        26.93454858      -26.99411422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10948920
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443679 eV

  energy without entropy =       -6.72443679  energy(sigma->0) =       -6.72443679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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      0.1072: real time      0.1072
    MIXING:  cpu time      0.1207: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.3929: real time      0.3930

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1645551E-05  (-0.8058691E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.24392E-04    rms(broyden)= 0.24392E-04
  rms(prec ) = 0.42250E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4713
  7.0762  1.0347  2.3030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462902
  -Hartree energ DENC   =       -28.38054448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683181
  PAW double counting   =        26.93441112      -26.99397639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10947594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443843 eV

  energy without entropy =       -6.72443843  energy(sigma->0) =       -6.72443843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    CHARGE:  cpu time      0.1146: real time      0.1147
    MIXING:  cpu time      0.1235: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4102: real time      0.4104

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3291564E-05  (-0.1036645E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.58491E-05    rms(broyden)= 0.58481E-05
  rms(prec ) = 0.73552E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0102
  8.1508  1.9752  1.0756  0.8392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462902
  -Hartree energ DENC   =       -28.38047806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680710
  PAW double counting   =        26.93385730      -26.99342063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952289
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444172 eV

  energy without entropy =       -6.72444172  energy(sigma->0) =       -6.72444172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8442385E-08  (-0.3529621E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41462902
  -Hartree energ DENC   =       -28.38050730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681136
  PAW double counting   =        26.93393883      -26.99350248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10949758
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72444173 eV

  energy without entropy =       -6.72444173  energy(sigma->0) =       -6.72444173


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9626
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3625     alpha+bet : -0.0552

 val. band max:      -10.5547487908   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1580681449   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3966806459
 Fermi energy:       -10.4752357514

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1581      0.00000
      3       0.5285      0.00000
      4       0.9801      0.00000
      5       0.9825      0.00000
      6       1.3711      0.00000
      7       1.3804      0.00000
      8       1.3941      0.00000
      9       1.9829      0.00000
     10       2.2934      0.00000
     11       2.2985      0.00000
     12       2.7275      0.00000
     13       2.7399      0.00000
     14       2.7626      0.00000
     15       2.8684      0.00000
     16       2.8841      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.004   0.003
 -4.041  -6.881   0.020   0.008   0.005
  0.010   0.020  -0.316   0.008   0.006
  0.004   0.008   0.008  -0.333   0.002
  0.003   0.005   0.006   0.002  -0.335
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.389  -0.151  -0.107
 -0.392   0.052   0.051   0.020   0.014
 -0.389   0.051   0.051   0.020   0.014
 -0.151   0.020   0.020   0.008   0.005
 -0.107   0.014   0.014   0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1119
    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      -1.46465    14.09332    -0.21404     4.59796     6.48191     1.77855
  Hartree     8.88674    10.47901     9.01473     0.46260     0.65214     0.17895
  E(xc)      -6.10663    -5.94471    -6.09361     0.04804     0.06773     0.01858
  Local     -16.98392   -27.06260   -17.79412    -2.96243    -4.17624    -1.14591
  n-local    -5.74481    -6.59585    -5.81327    -0.25257    -0.35604    -0.09767
  augment     0.29541     0.22170     0.28954    -0.02190    -0.03087    -0.00846
  Kinetic    21.16671    15.92608    20.74543    -1.55487    -2.19196    -0.60142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05859     1.12670     0.14441     0.31684     0.44667     0.12262
  in kB       0.09388     1.80517     0.23138     0.50763     0.71564     0.19646
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.095       1.815       0.299       0.510       0.690       0.190

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.533E+01 -.194E+02 -.752E+01   0.728E+01 0.265E+02 0.103E+02   -.144E+01 -.525E+01 -.203E+01   0.116E-05 0.513E-05 0.513E-06
   0.533E+01 0.194E+02 0.752E+01   -.728E+01 -.265E+02 -.103E+02   0.144E+01 0.525E+01 0.203E+01   0.313E-05 0.120E-04 0.296E-05
 -----------------------------------------------------------------------------------------------
   -.587E-05 -.222E-04 -.598E-05   0.000E+00 0.000E+00 0.000E+00   -.744E-06 -.300E-05 -.368E-06   0.429E-05 0.171E-04 0.347E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08677      5.31624      5.12232         0.504246      1.838120      0.710999
      4.91323      4.68376      4.87768        -0.504249     -1.838129     -0.711002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72444173 eV

  energy  without entropy=       -6.72444173  energy(sigma->0) =       -6.72444173
 d Force =-0.3617328E-07[ 0.342E-03,-0.342E-03]  d Energy =-0.3901218E-07 0.284E-08
 d Force =-0.4979658E-05[ 0.493E-02,-0.494E-02]  d Ewald  =-0.4981095E-05 0.144E-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  =        -6.724442  see above
  kinetic energy EKIN   =         0.024371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.81 K)
  nose potential ES     =        -0.000089
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 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      0.0763: real time      0.0764
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.9212: real time      2.9237


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0666: 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      0.1143: real time      0.1143
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4321: real time      0.4323

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3008751E-05  (-0.2377558E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Broyden mixing:
  rms(total) = 0.14459E-04    rms(broyden)= 0.14218E-04
  rms(prec ) = 0.39384E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463395
  -Hartree energ DENC   =       -28.38072831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682895
  PAW double counting   =        26.93543286      -26.99499698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443872 eV

  energy without entropy =       -6.72443872  energy(sigma->0) =       -6.72443872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0427: real time      0.0427
       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) :-0.4102123E-06  (-0.5289294E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0448716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463395
  -Hartree energ DENC   =       -28.38072589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683047
  PAW double counting   =        26.93546427      -26.99502840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10929996
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443913 eV

  energy without entropy =       -6.72443913  energy(sigma->0) =       -6.72443913


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3680     alpha+bet : -0.0552

 val. band max:      -10.5546499801   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1638109174   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3908390627
 Fermi energy:       -10.4751701139

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1638      0.00000
      3       0.5303      0.00000
      4       0.9761      0.00000
      5       0.9783      0.00000
      6       1.3539      0.00000
      7       1.3776      0.00000
      8       1.3941      0.00000
      9       1.9692      0.00000
     10       2.2924      0.00000
     11       2.3047      0.00000
     12       2.7279      0.00000
     13       2.7396      0.00000
     14       2.7587      0.00000
     15       2.8453      0.00000
     16       2.8786      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.004   0.003
 -4.041  -6.881   0.020   0.007   0.006
  0.010   0.020  -0.316   0.007   0.006
  0.004   0.007   0.007  -0.333   0.002
  0.003   0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.392  -0.142  -0.108
 -0.392   0.052   0.052   0.019   0.014
 -0.392   0.052   0.052   0.019   0.014
 -0.142   0.019   0.019   0.007   0.005
 -0.108   0.014   0.014   0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1363
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1176: real time      0.1176
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.44527    14.36188    -0.50197     4.66983     6.14844     1.68650
  Hartree     8.88870    10.50646     8.98525     0.46982     0.61858     0.16968
  E(xc)      -6.10645    -5.94193    -6.09663     0.04880     0.06425     0.01762
  Local     -16.99645   -27.23654   -17.60758    -3.00873    -3.96138    -1.08660
  n-local    -5.74586    -6.61053    -5.79750    -0.25651    -0.33773    -0.09261
  augment     0.29532     0.22041     0.29090    -0.02224    -0.02929    -0.00803
  Kinetic    21.16013    15.83560    20.84235    -1.57917    -2.07919    -0.57029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05986     1.14509     0.12457     0.32180     0.42368     0.11628
  in kB       0.09591     1.83464     0.19958     0.51558     0.67882     0.18630
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.096       1.843       0.269       0.518       0.655       0.180

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.537E+01 -.196E+02 -.707E+01   0.733E+01 0.267E+02 0.965E+01   -.145E+01 -.529E+01 -.191E+01   -.147E-04 -.641E-04 -.212E-04
   0.537E+01 0.196E+02 0.707E+01   -.733E+01 -.267E+02 -.965E+01   0.145E+01 0.529E+01 0.191E+01   0.771E-06 0.592E-05 -.733E-05
 -----------------------------------------------------------------------------------------------
   0.203E-04 0.762E-04 0.336E-04   0.000E+00 0.000E+00 0.000E+00   0.227E-05 0.913E-05 0.508E-05   -.139E-04 -.582E-04 -.286E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08743      5.31875      5.11511         0.508106      1.852720      0.669140
      4.91257      4.68125      4.88489        -0.508097     -1.852692     -0.669130
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000027      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443913 eV

  energy  without entropy=       -6.72443913  energy(sigma->0) =       -6.72443913
 d Force =-0.5569511E-06[ 0.340E-03,-0.342E-03]  d Energy =-0.2606981E-05 0.205E-05
 d Force =-0.4930566E-05[ 0.492E-02,-0.493E-02]  d Ewald  =-0.4931974E-05 0.141E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.024318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.19 K)
  nose potential ES     =        -0.000033
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700152 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    WAVPRE:  cpu time      0.0797: real time      0.0798
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3371: real time      1.3388


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0746
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4257

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5474896E-05  (-0.2310804E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.19070E-04    rms(broyden)= 0.18853E-04
  rms(prec ) = 0.76293E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463880
  -Hartree energ DENC   =       -28.38082645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683181
  PAW double counting   =        26.93592209      -26.99548554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10920038
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443324 eV

  energy without entropy =       -6.72443324  energy(sigma->0) =       -6.72443324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0660: 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      0.1136: real time      0.1136
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.3973: real time      0.3975

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1020970E-05  (-0.4431950E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.16167E-04    rms(broyden)= 0.16155E-04
  rms(prec ) = 0.67428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6334
  1.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463880
  -Hartree energ DENC   =       -28.38075564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682440
  PAW double counting   =        26.93589851      -26.99546187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10926490
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443426 eV

  energy without entropy =       -6.72443426  energy(sigma->0) =       -6.72443426


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0552
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1103: real time      0.1104
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.3995: real time      0.3996

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4730198E-05  (-0.1052181E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.96164E-05    rms(broyden)= 0.96149E-05
  rms(prec ) = 0.22504E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2027
  0.9911  3.4143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463880
  -Hartree energ DENC   =       -28.38057150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681458
  PAW double counting   =        26.93624711      -26.99581096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10944344
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443899 eV

  energy without entropy =       -6.72443899  energy(sigma->0) =       -6.72443899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1721: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9478830E-06  (-0.2360817E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0448713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41463880
  -Hartree energ DENC   =       -28.38049922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681018
  PAW double counting   =        26.93628845      -26.99585235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10951223
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443994 eV

  energy without entropy =       -6.72443994  energy(sigma->0) =       -6.72443994


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9626       2 -41.9625
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3647     alpha+bet : -0.0552

 val. band max:      -10.5547561131   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1603655279   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3943905852
 Fermi energy:       -10.4752367776

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1604      0.00000
      3       0.5282      0.00000
      4       0.9792      0.00000
      5       0.9815      0.00000
      6       1.3539      0.00000
      7       1.3884      0.00000
      8       1.3953      0.00000
      9       1.9755      0.00000
     10       2.2996      0.00000
     11       2.3041      0.00000
     12       2.7258      0.00000
     13       2.7397      0.00000
     14       2.7644      0.00000
     15       2.8481      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
 -2.344  -4.041   0.010   0.003   0.003
 -4.041  -6.881   0.020   0.007   0.006
  0.010   0.020  -0.315   0.007   0.006
  0.003   0.007   0.007  -0.334   0.002
  0.003   0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.395  -0.133  -0.108
 -0.392   0.052   0.052   0.018   0.014
 -0.395   0.052   0.053   0.018   0.014
 -0.133   0.018   0.018   0.006   0.005
 -0.108   0.014   0.014   0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1265: real time      0.1265
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1117: real time      0.1117
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -1.42701    14.61584    -0.77419     4.73767     5.80346     1.59136
  Hartree     8.89059    10.53248     8.95740     0.47665     0.58388     0.16011
  E(xc)      -6.10623    -5.93926    -6.09944     0.04950     0.06064     0.01663
  Local     -17.00831   -27.40110   -17.43123    -3.05244    -3.73912    -1.02530
  n-local    -5.74687    -6.62444    -5.78261    -0.26024    -0.31878    -0.08738
  augment     0.29523     0.21919     0.29216    -0.02256    -0.02766    -0.00758
  Kinetic    21.15403    15.75007    20.93412    -1.60212    -1.96253    -0.53811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06117     1.16253     0.10596     0.32647     0.39989     0.10972
  in kB       0.09801     1.86257     0.16976     0.52306     0.64070     0.17579
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.099       1.870       0.240       0.525       0.618       0.170

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.541E+01 -.197E+02 -.663E+01   0.738E+01 0.269E+02 0.904E+01   -.146E+01 -.533E+01 -.179E+01   -.730E-05 -.268E-04 -.716E-05
   0.541E+01 0.197E+02 0.663E+01   -.738E+01 -.269E+02 -.904E+01   0.146E+01 0.533E+01 0.179E+01   -.531E-05 -.171E-04 -.771E-05
 -----------------------------------------------------------------------------------------------
   0.157E-04 0.560E-04 0.189E-04   0.000E+00 0.000E+00 0.000E+00   0.207E-05 0.693E-05 0.232E-05   -.126E-04 -.440E-04 -.149E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08805      5.32111      5.10786         0.511692      1.866340      0.626969
      4.91195      4.67889      4.89214        -0.511686     -1.866321     -0.626963
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000019      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443994 eV

  energy  without entropy=       -6.72443994  energy(sigma->0) =       -6.72443994
 d Force =-0.1142313E-05[ 0.339E-03,-0.342E-03]  d Energy = 0.8139426E-06-0.196E-05
 d Force =-0.4843441E-05[ 0.491E-02,-0.492E-02]  d Ewald  =-0.4844814E-05 0.137E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1536: real time      0.1536


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.724440  see above
  kinetic energy EKIN   =         0.024288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.84 K)
  nose potential ES     =        -0.000002
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 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      0.0755: 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      2.1290: real time      2.1312


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    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
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4309: real time      0.4310

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1125471E-04  (-0.4849502E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.17964E-04    rms(broyden)= 0.17831E-04
  rms(prec ) = 0.75770E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464352
  -Hartree energ DENC   =       -28.38006690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679315
  PAW double counting   =        26.93643051      -26.99599460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10991984
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442774 eV

  energy without entropy =       -6.72442774  energy(sigma->0) =       -6.72442774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    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
    CHARGE:  cpu time      0.1074: real time      0.1074
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.3929: real time      0.3930

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1635756E-05  (-0.3010850E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448715 magnetization 

 Broyden mixing:
  rms(total) = 0.15508E-04    rms(broyden)= 0.15499E-04
  rms(prec ) = 0.67106E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8328
  0.8328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464352
  -Hartree energ DENC   =       -28.38009684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42679163
  PAW double counting   =        26.93633728      -26.99590119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10989021
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72442937 eV

  energy without entropy =       -6.72442937  energy(sigma->0) =       -6.72442937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0659: real time      0.0662
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1034: real time      0.1034
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.3985: real time      0.3988

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5694947E-05  (-0.7894695E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448713 magnetization 

 Broyden mixing:
  rms(total) = 0.91137E-05    rms(broyden)= 0.91129E-05
  rms(prec ) = 0.34146E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2625
  0.8375  5.6875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464352
  -Hartree energ DENC   =       -28.38042107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42681714
  PAW double counting   =        26.93642021      -26.99598478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10959652
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443507 eV

  energy without entropy =       -6.72443507  energy(sigma->0) =       -6.72443507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0666: 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      0.1050: real time      0.1051
    MIXING:  cpu time      0.1211: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.3989: real time      0.3991

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3451195E-05  (-0.1145079E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.88450E-05    rms(broyden)= 0.88448E-05
  rms(prec ) = 0.12036E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9022
  8.3539  1.0029  2.3498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464352
  -Hartree energ DENC   =       -28.38065163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683176
  PAW double counting   =        26.93635133      -26.99591601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10938392
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443852 eV

  energy without entropy =       -6.72443852  energy(sigma->0) =       -6.72443852


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0499: real time      0.0498
       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) :-0.1677070E-06  (-0.1409468E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464352
  -Hartree energ DENC   =       -28.38049125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42680832
  PAW double counting   =        26.93609384      -26.99565748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10952206
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443869 eV

  energy without entropy =       -6.72443869  energy(sigma->0) =       -6.72443869


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9625       2 -41.9625
 
 
 
 E-fermi : -10.4753     XC(G=0):  -0.3646     alpha+bet : -0.0552

 val. band max:      -10.5547610315   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1595111501   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3952498814
 Fermi energy:       -10.4752517301

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5548      2.00000
      2      -0.1595      0.00000
      3       0.5291      0.00000
      4       0.9795      0.00000
      5       0.9811      0.00000
      6       1.3651      0.00000
      7       1.3788      0.00000
      8       1.3944      0.00000
      9       1.9811      0.00000
     10       2.2878      0.00000
     11       2.2932      0.00000
     12       2.7290      0.00000
     13       2.7380      0.00000
     14       2.7603      0.00000
     15       2.8656      0.00000
     16       2.8834      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.003   0.003
 -4.041  -6.881   0.020   0.006   0.006
  0.010   0.020  -0.315   0.007   0.006
  0.003   0.006   0.007  -0.334   0.002
  0.003   0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.398  -0.124  -0.109
 -0.392   0.052   0.053   0.016   0.014
 -0.398   0.053   0.053   0.017   0.015
 -0.124   0.016   0.017   0.005   0.005
 -0.109   0.014   0.015   0.005   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1382: real time      0.1382
    FORLOC:  cpu time      0.0104: real time      0.0105
    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      0.1228: 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      -1.40989    14.85487    -1.03034     4.80141     5.44750     1.49327
  Hartree     8.89234    10.55695     8.93119     0.48306     0.54807     0.15024
  E(xc)      -6.10605    -5.93678    -6.10210     0.05017     0.05692     0.01560
  Local     -17.01940   -27.55595   -17.26529    -3.09351    -3.50978    -0.96211
  n-local    -5.74781    -6.63752    -5.76859    -0.26375    -0.29924    -0.08200
  augment     0.29515     0.21803     0.29335    -0.02286    -0.02596    -0.00711
  Kinetic    21.14827    15.66956    21.02041    -1.62367    -1.84216    -0.50495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06235     1.17892     0.08837     0.33086     0.37535     0.10296
  in kB       0.09990     1.88884     0.14159     0.53009     0.60138     0.16496
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.100       1.895       0.212       0.532       0.580       0.159

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.545E+01 -.199E+02 -.618E+01   0.743E+01 0.271E+02 0.843E+01   -.147E+01 -.536E+01 -.167E+01   0.980E-06 0.368E-05 0.891E-06
   0.545E+01 0.199E+02 0.618E+01   -.743E+01 -.271E+02 -.843E+01   0.147E+01 0.536E+01 0.167E+01   0.362E-06 0.844E-06 0.525E-06
 -----------------------------------------------------------------------------------------------
   -.927E-06 -.353E-05 -.706E-06   0.000E+00 0.000E+00 0.000E+00   -.127E-06 -.459E-06 -.363E-07   0.134E-05 0.453E-05 0.142E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08863      5.32332      5.10055         0.515034      1.879077      0.584467
      4.91137      4.67668      4.89945        -0.515034     -1.879076     -0.584466
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443869 eV

  energy  without entropy=       -6.72443869  energy(sigma->0) =       -6.72443869
 d Force =-0.1308628E-05[ 0.339E-03,-0.342E-03]  d Energy =-0.1252983E-05-0.556E-07
 d Force =-0.4719187E-05[ 0.491E-02,-0.492E-02]  d Ewald  =-0.4720514E-05 0.133E-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  =        -6.724439  see above
  kinetic energy EKIN   =         0.024281
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.77 K)
  nose potential ES     =         0.000003
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700154 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0727: real time      0.0727
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      2.5358: real time      2.5381


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    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      0.1035: real time      0.1035
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4227: real time      0.4228

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1993107E-05  (-0.1709917E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448714 magnetization 

 Broyden mixing:
  rms(total) = 0.11439E-04    rms(broyden)= 0.11121E-04
  rms(prec ) = 0.28307E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464808
  -Hartree energ DENC   =       -28.38067068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682048
  PAW double counting   =        26.93520401      -26.99476755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10935730
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443653 eV

  energy without entropy =       -6.72443653  energy(sigma->0) =       -6.72443653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0428: real time      0.0428
       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) :-0.2909857E-06  (-0.4429342E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0448714 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41464808
  -Hartree energ DENC   =       -28.38068371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682444
  PAW double counting   =        26.93533315      -26.99489700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10934820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443682 eV

  energy without entropy =       -6.72443682  energy(sigma->0) =       -6.72443682


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4751     XC(G=0):  -0.3572     alpha+bet : -0.0552

 val. band max:      -10.5546741000   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1539648744   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.4007092255
 Fermi energy:       -10.4751450981

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5547      2.00000
      2      -0.1540      0.00000
      3       0.5326      0.00000
      4       0.9801      0.00000
      5       0.9814      0.00000
      6       1.3734      0.00000
      7       1.3866      0.00000
      8       1.4030      0.00000
      9       1.9844      0.00000
     10       2.2977      0.00000
     11       2.3120      0.00000
     12       2.7363      0.00000
     13       2.7432      0.00000
     14       2.7627      0.00000
     15       2.8760      0.00000
     16       2.8868      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.003   0.003
 -4.041  -6.881   0.021   0.006   0.006
  0.010   0.021  -0.315   0.006   0.006
  0.003   0.006   0.006  -0.334   0.002
  0.003   0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.400  -0.115  -0.110
 -0.392   0.052   0.053   0.015   0.015
 -0.400   0.053   0.054   0.015   0.015
 -0.115   0.015   0.015   0.004   0.004
 -0.110   0.015   0.015   0.004   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1339: real time      0.1339
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1119
    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      -1.39392    15.07864    -1.27007     4.86096     5.08106     1.39238
  Hartree     8.89396    10.57983     8.90664     0.48905     0.51120     0.14009
  E(xc)      -6.10591    -5.93447    -6.10462     0.05079     0.05309     0.01455
  Local     -17.02973   -27.70088   -17.10998    -3.13187    -3.27368    -0.89710
  n-local    -5.74867    -6.64975    -5.75545    -0.26702    -0.27911    -0.07645
  augment     0.29506     0.21695     0.29447    -0.02315    -0.02420    -0.00663
  Kinetic    21.14286    15.59418    21.10111    -1.64380    -1.71824    -0.47083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06339     1.19423     0.07185     0.33496     0.35012     0.09601
  in kB       0.10156     1.91338     0.11512     0.53667     0.56095     0.15382
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.102       1.919       0.187       0.538       0.541       0.149

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.548E+01 -.200E+02 -.573E+01   0.748E+01 0.273E+02 0.781E+01   -.148E+01 -.540E+01 -.155E+01   -.656E-05 -.313E-04 -.862E-05
   0.548E+01 0.200E+02 0.573E+01   -.748E+01 -.273E+02 -.781E+01   0.148E+01 0.540E+01 0.155E+01   0.382E-05 0.143E-04 0.171E-05
 -----------------------------------------------------------------------------------------------
   0.460E-05 0.212E-04 0.832E-05   0.000E+00 0.000E+00 0.000E+00   0.295E-06 0.266E-05 0.151E-05   -.274E-05 -.170E-04 -.691E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08916      5.32537      5.09320         0.518146      1.890974      0.541646
      4.91084      4.67463      4.90680        -0.518144     -1.890967     -0.541643
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000007      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443682 eV

  energy  without entropy=       -6.72443682  energy(sigma->0) =       -6.72443682
 d Force =-0.6655654E-06[ 0.340E-03,-0.342E-03]  d Energy =-0.1869828E-05 0.120E-05
 d Force =-0.4558838E-05[ 0.491E-02,-0.492E-02]  d Ewald  =-0.4560115E-05 0.128E-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  =        -6.724437  see above
  kinetic energy EKIN   =         0.024300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.99 K)
  nose potential ES     =        -0.000017
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700153 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0733: real time      0.0733
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3241: real time      1.3260


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    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
    CHARGE:  cpu time      0.1050: real time      0.1050
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4163: real time      0.4164

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2260511E-05  (-0.1589413E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Broyden mixing:
  rms(total) = 0.15630E-04    rms(broyden)= 0.15341E-04
  rms(prec ) = 0.55268E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465244
  -Hartree energ DENC   =       -28.38085959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42683679
  PAW double counting   =        26.93391490      -26.99347888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10918636
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443427 eV

  energy without entropy =       -6.72443427  energy(sigma->0) =       -6.72443427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    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
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6177849E-06  (-0.1935938E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465244
  -Hartree energ DENC   =       -28.38078959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42682978
  PAW double counting   =        26.93388231      -26.99344616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10925009
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443488 eV

  energy without entropy =       -6.72443488  energy(sigma->0) =       -6.72443488


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9624       2 -41.9624
 
 
 
 E-fermi : -10.4752     XC(G=0):  -0.3669     alpha+bet : -0.0552

 val. band max:      -10.5546250454   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1630485198   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3915765256
 Fermi energy:       -10.4751516413

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5546      2.00000
      2      -0.1630      0.00000
      3       0.5327      0.00000
      4       0.9748      0.00000
      5       0.9770      0.00000
      6       1.3561      0.00000
      7       1.3769      0.00000
      8       1.3955      0.00000
      9       1.9708      0.00000
     10       2.2913      0.00000
     11       2.3082      0.00000
     12       2.7327      0.00000
     13       2.7399      0.00000
     14       2.7562      0.00000
     15       2.8495      0.00000
     16       2.8775      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.003   0.003
 -4.041  -6.881   0.021   0.005   0.006
  0.010   0.021  -0.314   0.006   0.006
  0.003   0.005   0.006  -0.335   0.002
  0.003   0.006   0.006   0.002  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.403  -0.106  -0.110
 -0.392   0.052   0.053   0.014   0.015
 -0.403   0.053   0.055   0.014   0.015
 -0.106   0.014   0.014   0.004   0.004
 -0.110   0.015   0.015   0.004   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1244: real time      0.1244
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.37914    15.28682    -1.49303     4.91622     4.70464     1.28882
  Hartree     8.89546    10.60111     8.88382     0.49461     0.47333     0.12967
  E(xc)      -6.10576    -5.93231    -6.10695     0.05137     0.04916     0.01347
  Local     -17.03930   -27.83572   -16.96553    -3.16748    -3.03116    -0.83038
  n-local    -5.74948    -6.66114    -5.74324    -0.27006    -0.25843    -0.07077
  augment     0.29499     0.21595     0.29554    -0.02341    -0.02240    -0.00613
  Kinetic    21.13784    15.52404    21.17617    -1.66249    -1.59095    -0.43581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06436     1.20850     0.05652     0.33877     0.32419     0.08887
  in kB       0.10312     1.93623     0.09056     0.54277     0.51941     0.14239
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.103       1.941       0.163       0.544       0.501       0.138

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.551E+01 -.201E+02 -.527E+01   0.752E+01 0.274E+02 0.719E+01   -.149E+01 -.543E+01 -.142E+01   -.536E-05 -.355E-04 -.593E-05
   0.551E+01 0.201E+02 0.527E+01   -.752E+01 -.274E+02 -.719E+01   0.149E+01 0.543E+01 0.142E+01   0.859E-05 0.345E-04 0.334E-05
 -----------------------------------------------------------------------------------------------
   -.265E-05 0.417E-06 0.229E-05   0.000E+00 0.000E+00 0.000E+00   -.862E-06 0.128E-06 0.682E-06   0.323E-05 -.104E-05 -.259E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.08965      5.32727      5.08579         0.521016      1.901999      0.498541
      4.91035      4.67273      4.91421        -0.521016     -1.901999     -0.498540
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443488 eV

  energy  without entropy=       -6.72443488  energy(sigma->0) =       -6.72443488
 d Force = 0.4185152E-06[ 0.342E-03,-0.341E-03]  d Energy =-0.1933712E-05 0.235E-05
 d Force =-0.4363495E-05[ 0.491E-02,-0.492E-02]  d Ewald  =-0.4364714E-05 0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1537: 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  =        -6.724435  see above
  kinetic energy EKIN   =         0.024344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.50 K)
  nose potential ES     =        -0.000063
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700150 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0725: real time      0.0726
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3055: real time      1.3074


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0664: 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      0.1073: real time      0.1074
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      0.4167: real time      0.4169

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1859594E-05  (-0.3696302E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Broyden mixing:
  rms(total) = 0.34572E-04    rms(broyden)= 0.34459E-04
  rms(prec ) = 0.49844E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465658
  -Hartree energ DENC   =       -28.37996405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42675500
  PAW double counting   =        26.93218675      -26.99174940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.11000743
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443613 eV

  energy without entropy =       -6.72443613  energy(sigma->0) =       -6.72443613


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0552
    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      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8108825E-06  (-0.2149399E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0448717 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        12.41465658
  -Hartree energ DENC   =       -28.38014314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.42677757
  PAW double counting   =        26.93237998      -26.99194354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.10985082
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.72443694 eV

  energy without entropy =       -6.72443694  energy(sigma->0) =       -6.72443694


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.9627       2 -41.9627
 
 
 
 E-fermi : -10.4755     XC(G=0):  -0.3812     alpha+bet : -0.0552

 val. band max:      -10.5549254092   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750847056   @ k =   0.0000   0.0000   0.0000
 fundamental gap:     10.3798407035
 Fermi energy:       -10.4754709327

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5549      2.00000
      2      -0.1751      0.00000
      3       0.5233      0.00000
      4       0.9738      0.00000
      5       0.9777      0.00000
      6       1.3152      0.00000
      7       1.3695      0.00000
      8       1.4018      0.00000
      9       1.9589      0.00000
     10       2.2797      0.00000
     11       2.2841      0.00000
     12       2.7083      0.00000
     13       2.7319      0.00000
     14       2.7604      0.00000
     15       2.8129      0.00000
     16       2.8740      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.344  -4.041   0.010   0.002   0.003
 -4.041  -6.881   0.021   0.005   0.006
  0.010   0.021  -0.314   0.005   0.006
  0.002   0.005   0.005  -0.335   0.001
  0.003   0.006   0.006   0.001  -0.334
 total augmentation occupancy for first ion, spin component:            1
  2.968  -0.392  -0.405  -0.096  -0.111
 -0.392   0.052   0.054   0.013   0.015
 -0.405   0.054   0.055   0.013   0.015
 -0.096   0.013   0.013   0.003   0.004
 -0.111   0.015   0.015   0.004   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1220: real time      0.1220
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1106: real time      0.1106
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -1.36557    15.47907    -1.69884     4.96712     4.31873     1.18274
  Hartree     8.89692    10.62089     8.86279     0.49974     0.43450     0.11900
  E(xc)      -6.10555    -5.93024    -6.10902     0.05190     0.04512     0.01236
  Local     -17.04815   -27.96041   -16.83222    -3.20029    -2.78253    -0.76203
  n-local    -5.75026    -6.67170    -5.73201    -0.27286    -0.23724    -0.06494
  augment     0.29493     0.21503     0.29655    -0.02365    -0.02056    -0.00563
  Kinetic    21.13344    15.45934    21.24576    -1.67973    -1.46045    -0.39994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06551     1.22173     0.04275     0.34222     0.29758     0.08156
  in kB       0.10496     1.95743     0.06849     0.54830     0.47677     0.13067
  external pressure =        0.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =      0.74 kB
  Total+kin.     0.105       1.961       0.142       0.549       0.460       0.126

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.554E+01 -.202E+02 -.481E+01   0.755E+01 0.276E+02 0.657E+01   -.149E+01 -.546E+01 -.130E+01   0.127E-04 0.521E-04 0.177E-04
   0.554E+01 0.202E+02 0.481E+01   -.755E+01 -.276E+02 -.657E+01   0.149E+01 0.546E+01 0.130E+01   -.150E-04 -.537E-04 -.152E-04
 -----------------------------------------------------------------------------------------------
   0.243E-05 0.179E-05 -.165E-05   0.000E+00 0.000E+00 0.000E+00   0.686E-06 0.168E-06 -.596E-06   -.229E-05 -.160E-05 0.254E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.09010      5.32901      5.07834         0.523602      1.912016      0.455177
      4.90990      4.67099      4.92166        -0.523601     -1.912016     -0.455176
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.72443694 eV

  energy  without entropy=       -6.72443694  energy(sigma->0) =       -6.72443694
 d Force = 0.1112848E-05[ 0.343E-03,-0.341E-03]  d Energy = 0.2052692E-05-0.940E-06
 d Force =-0.4134263E-05[ 0.493E-02,-0.493E-02]  d Ewald  =-0.4135413E-05 0.115E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.724437  see above
  kinetic energy EKIN   =         0.024412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.29 K)
  nose potential ES     =        -0.000134
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.700151 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:    -0.030 mean value of <T> :   299.787
 mean temperature <T/S>/<1/S>  :   285.546

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0744: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
    POTLOK:  cpu time      0.1562: real time      0.1562
    EDDIAG:  cpu time      0.0144: real time      0.0145
     LOOP+:  cpu time      1.4753: real time      1.4779
    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):      322.984
                            User time (sec):      297.676
                          System time (sec):       25.308
                         Elapsed time (sec):      323.723
  
                   Maximum memory used (kb):     2020812.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     12747768
                          Major page faults:           16
                 Voluntary context switches:        16538
