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


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


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

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



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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.460-   2 0.80
   2  0.500  0.500  0.540-   1 0.80
 

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


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

                                     Primitive cell                                     

  volume of cell :    1000.0000

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.500000000  0.500000000  0.460000000
     0.500000000  0.500000000  0.540000000

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

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

 
 
 KPOINTS: H2 Gamma                                

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

 Generating k-lattice:

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

  Length of vectors
     0.100000000  0.100000000  0.100000000

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

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


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




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

 SYSTEM =  H2 constrained BlueMoon                 
 POSCAR =  H2 constrained radial coordinate        

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

 Ewald summation
   EWALD_CUTOFF =   4.00

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

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 k-points in units of 2pi/SCALE and weight: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.46000000
   0.50000000  0.50000000  0.54000000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.60000000
   5.00000000  5.00000000  5.40000000
 


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


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

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

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


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


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

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       6904. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 37
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  50653 points

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


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


 Maximum index for augmentation-charges          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      0.1157: real time      0.1158
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.3006: real time      0.3124
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4822: real time      0.4941

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1558353E+01  (-0.5162274E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.23708503
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.55835263 eV

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


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




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


     EDDAV:  cpu time      0.0522: real time      0.0526
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0523: real time      0.0527

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8326944E+01  (-0.8294107E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.56402897
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76859131 eV

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


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




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


     EDDAV:  cpu time      0.0658: real time      0.0661
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0659: real time      0.0662

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5455652E+00  (-0.5455343E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.10959413
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31415647 eV

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


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




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


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

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4210276E-03  (-0.4210273E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792309
  -Hartree energ DENC   =       -20.33514095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31672466
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.11001516
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.31457750 eV

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


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




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


     EDDAV:  cpu time      0.0579: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1827: real time      0.1828
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.3630: real time      0.3631

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

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

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

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


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




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


    POTLOK:  cpu time      0.0791: real time      0.0792
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1298: real time      0.1298
    MIXING:  cpu time      0.1277: real time      0.1278
    --------------------------------------------
      LOOP:  cpu time      0.4615: real time      0.4616

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0501: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1211: real time      0.1212
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4164: real time      0.4166

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2108068E+00  (-0.4541058E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0395869 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0653: real time      0.0654
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.3936: real time      0.3937

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0557: real time      0.0557
    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      0.1096: real time      0.1096
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.3962: real time      0.3963

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0559: real time      0.0559
    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
    CHARGE:  cpu time      0.1167: real time      0.1167
    MIXING:  cpu time      0.1240: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4051: real time      0.4052

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1189: real time      0.1189
    MIXING:  cpu time      0.1253: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4241: real time      0.4242

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1239
    MIXING:  cpu time      0.1368: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      0.4265: real time      0.4267

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1160: real time      0.1160
    MIXING:  cpu time      0.1293: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time      0.4250: real time      0.4251

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0577: real time      0.0578
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1117: real time      0.1117
    MIXING:  cpu time      0.1381: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      0.4174: real time      0.4176

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

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

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

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

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


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




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


    POTLOK:  cpu time      0.0659: real time      0.0660
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0578: 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      0.1302: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time      0.4321: real time      0.4321

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2934808E-04  (-0.1306511E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394103 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0556: real time      0.0557
    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
    CHARGE:  cpu time      0.1285: real time      0.1286
    MIXING:  cpu time      0.1345: real time      0.1346
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3866649E-05  (-0.1864148E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1224: real time      0.1224
    MIXING:  cpu time      0.1329: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time      0.4214: real time      0.4218

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1796815E-05  (-0.6813508E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0505: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1292867E-06  (-0.4839720E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

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

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


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




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

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

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


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


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


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


    CHARGE:  cpu time      0.1784: real time      0.1785
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1165: real time      0.1165
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1368: real time      0.1368
    OFIELD:  cpu time      0.0000: real time      0.0000

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

  kinetic pressure (ideal gas correction) =      0.04 kB
  total pressure  =     -0.63 kB
  Total+kin.     0.070      -0.041      -1.926       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
 -----------------------------------------------------------------------------------------------
   0.263E-08 0.118E-07 0.195E+02   0.155E-19 -.545E-18 -.225E+02   0.990E-09 0.454E-08 0.442E+01   -.305E-08 -.147E-07 -.139E-05
   0.249E-08 0.118E-07 -.195E+02   -.977E-18 -.542E-18 0.225E+02   0.917E-09 0.439E-08 -.442E+01   -.316E-08 -.147E-07 0.352E-05
 -----------------------------------------------------------------------------------------------
   0.512E-08 0.236E-07 -.284E-05   -.962E-18 -.109E-17 0.000E+00   0.191E-08 0.893E-08 -.238E-06   -.622E-08 -.294E-07 0.214E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.60000         0.000000      0.000000      1.475270
      5.00000      5.00000      5.40000         0.000000      0.000000     -1.475271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


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



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

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


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


    POTLOK:  cpu time      0.1590: real time      0.1590


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


           RANDOM_SEED =            789101                0                0
           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0005: real time      0.0010

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733489  see above
  kinetic energy EKIN   =         0.027810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.705679 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
    WAVPRE:  cpu time      0.0782: real time      0.0782
    FEWALD:  cpu time      0.0015: real time      0.0015
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      7.0462: real time      7.0626


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




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


    POTLOK:  cpu time      0.0783: real time      0.0784
    SETDIJ:  cpu time      0.0738: real time      0.0738
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1249: real time      0.1249
    MIXING:  cpu time      0.1177: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time      0.4384: real time      0.4385

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2578654E-04  (-0.2547726E-02)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394073 magnetization 

 Broyden mixing:
  rms(total) = 0.17289E-02    rms(broyden)= 0.17182E-02
  rms(prec ) = 0.19677E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55793193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634067
  PAW double counting   =        20.25933946      -20.30432526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73346280 eV

  energy without entropy =       -6.73346280  energy(sigma->0) =       -6.73346280


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




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


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1176: real time      0.1176
    MIXING:  cpu time      0.1317: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time      0.4150: real time      0.4151

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1254317E-04  (-0.7088627E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.11737E-02    rms(broyden)= 0.11724E-02
  rms(prec ) = 0.13538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8400
  2.8400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55761333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18628946
  PAW double counting   =        20.25935026      -20.30433339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14877744
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347535 eV

  energy without entropy =       -6.73347535  energy(sigma->0) =       -6.73347535


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




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


    POTLOK:  cpu time      0.0655: real time      0.0655
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4116

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5634785E-05  (-0.5317558E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.10927E-03    rms(broyden)= 0.10832E-03
  rms(prec ) = 0.16211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8574
  1.0162  2.6986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55807468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635467
  PAW double counting   =        20.26015979      -20.30514673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838312
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348098 eV

  energy without entropy =       -6.73348098  energy(sigma->0) =       -6.73348098


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




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


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1138: real time      0.1138
    MIXING:  cpu time      0.1360: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time      0.4138: real time      0.4139

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1900318E-05  (-0.4222052E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.58766E-04    rms(broyden)= 0.58689E-04
  rms(prec ) = 0.11358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1890
  1.0092  3.0945  2.4632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55800721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634380
  PAW double counting   =        20.25986988      -20.30485631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844213
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348288 eV

  energy without entropy =       -6.73348288  energy(sigma->0) =       -6.73348288


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




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


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1183: real time      0.1183
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4080: real time      0.4081

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2823797E-05  (-0.1255317E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.14106E-04    rms(broyden)= 0.14091E-04
  rms(prec ) = 0.32928E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0671
  3.3613  2.6804  1.0014  1.2252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55791252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632846
  PAW double counting   =        20.25940061      -20.30438643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852492
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348571 eV

  energy without entropy =       -6.73348571  energy(sigma->0) =       -6.73348571


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




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


    POTLOK:  cpu time      0.0554: real time      0.0554
    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      0.1169: real time      0.1170
    MIXING:  cpu time      0.1260: real time      0.1260
    --------------------------------------------
      LOOP:  cpu time      0.4072: real time      0.4073

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1638213E-05  (-0.3047365E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.11188E-04    rms(broyden)= 0.11188E-04
  rms(prec ) = 0.18061E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3329
  4.2331  2.8849  2.5677  1.0043  0.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55791389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632788
  PAW double counting   =        20.25943542      -20.30442132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852453
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348734 eV

  energy without entropy =       -6.73348734  energy(sigma->0) =       -6.73348734


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




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


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1214
    MIXING:  cpu time      0.1274: real time      0.1274
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4137

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1047412E-05  (-0.1855916E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.27852E-05    rms(broyden)= 0.27851E-05
  rms(prec ) = 0.50944E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5880
  5.1286  1.0010  0.9882  3.3442  2.5802  2.4854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55793549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633063
  PAW double counting   =        20.25956716      -20.30455329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348839 eV

  energy without entropy =       -6.73348839  energy(sigma->0) =       -6.73348839


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




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


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0505: real time      0.0505
       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) :-0.2958378E-06  (-0.4211671E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792267
  -Hartree energ DENC   =       -26.55791234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632720
  PAW double counting   =        20.25948990      -20.30447586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348869 eV

  energy without entropy =       -6.73348869  energy(sigma->0) =       -6.73348869


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3864     alpha+bet : -0.0552

 val. band max:      -10.0742633363   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676705594   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9065927769
 Fermi energy:        -9.9976412946

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1677      0.00000
      3       0.2103      0.00000
      4       0.9325      0.00000
      5       0.9326      0.00000
      6       1.3450      0.00000
      7       1.3794      0.00000
      8       1.3956      0.00000
      9       1.8575      0.00000
     10       2.2743      0.00000
     11       2.2751      0.00000
     12       2.6985      0.00000
     13       2.7001      0.00000
     14       2.7370      0.00000
     15       2.8439      0.00000
     16       2.8759      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.000  -0.007  -0.000
 -4.033  -6.864  -0.000  -0.015  -0.000
 -0.000  -0.000  -0.341   0.000   0.000
 -0.007  -0.015   0.000  -0.325   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.006   0.322   0.002
 -0.406   0.059  -0.001  -0.047  -0.000
  0.006  -0.001   0.000   0.001   0.000
  0.322  -0.047   0.001   0.037   0.000
  0.002  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1583: real time      0.1583
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1286: real time      0.1286
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73303    -2.72735    15.30829     0.00168     0.33092     0.09078
  Hartree     8.05343     8.05419    10.45030     0.00022     0.04313     0.01183
  E(xc)      -5.84691    -5.84684    -5.62200     0.00002     0.00415     0.00114
  Local     -14.92037   -14.92471   -28.71078    -0.00127    -0.25140    -0.06896
  n-local    -5.07559    -5.07585    -5.87229    -0.00007    -0.01470    -0.00403
  augment     0.25934     0.25932     0.20770    -0.00000    -0.00096    -0.00026
  Kinetic    20.22742    20.22515    13.02017    -0.00067    -0.13297    -0.03648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02596    -0.02634    -1.20886    -0.00011    -0.02183    -0.00599
  in kB      -0.04160    -0.04221    -1.93681    -0.00018    -0.03498    -0.00960
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.030      -1.937       0.020      -0.036      -0.010

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.987E-01 0.360E+00 0.195E+02   -.114E+00 -.414E+00 -.224E+02   0.224E-01 0.816E-01 0.442E+01   0.171E-06 0.598E-06 -.415E-06
   -.987E-01 -.360E+00 -.195E+02   0.114E+00 0.414E+00 0.224E+02   -.224E-01 -.816E-01 -.442E+01   -.167E-06 -.597E-06 0.335E-06
 -----------------------------------------------------------------------------------------------
   0.319E-09 -.376E-09 0.683E-07   0.000E+00 0.000E+00 0.000E+00   -.630E-10 -.239E-09 0.861E-08   0.449E-08 0.116E-08 -.798E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99798      4.99262      4.60007         0.007474      0.027235      1.475004
      5.00202      5.00738      5.39993        -0.007474     -0.027235     -1.475004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348869 eV

  energy  without entropy=       -6.73348869  energy(sigma->0) =       -6.73348869
 d Force =-0.1616359E-06[-0.216E-03, 0.216E-03]  d Energy =-0.3228738E-07-0.129E-06
 d Force = 0.4262309E-06[ 0.329E-02,-0.329E-02]  d Ewald  = 0.4263088E-06-0.779E-10
 


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


    POTLOK:  cpu time      0.1560: real time      0.1560


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733489  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 =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.000 BETA= 0.000
    WAVPRE:  cpu time      0.0800: real time      0.0800
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      3.8558: real time      3.8606


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




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


    POTLOK:  cpu time      0.0795: real time      0.0796
    SETDIJ:  cpu time      0.0719: real time      0.0719
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1167: real time      0.1167
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4323: real time      0.4323

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2128341E-06  (-0.4640449E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.76589E-04    rms(broyden)= 0.74562E-04
  rms(prec ) = 0.83985E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792182
  -Hartree energ DENC   =       -26.55789615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632121
  PAW double counting   =        20.26029977      -20.30528748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853379
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348818 eV

  energy without entropy =       -6.73348818  energy(sigma->0) =       -6.73348818


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




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


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2248970E-07  (-0.8556160E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792182
  -Hartree energ DENC   =       -26.55788285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632052
  PAW double counting   =        20.25988335      -20.30487028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854715
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348816 eV

  energy without entropy =       -6.73348816  energy(sigma->0) =       -6.73348816


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3371
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3862     alpha+bet : -0.0552

 val. band max:      -10.0742735768   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673597290   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9069138478
 Fermi energy:        -9.9976148927

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1674      0.00000
      3       0.2104      0.00000
      4       0.9323      0.00000
      5       0.9326      0.00000
      6       1.3419      0.00000
      7       1.3818      0.00000
      8       1.3975      0.00000
      9       1.8543      0.00000
     10       2.2769      0.00000
     11       2.2776      0.00000
     12       2.6979      0.00000
     13       2.6992      0.00000
     14       2.7364      0.00000
     15       2.8392      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
 -2.341  -4.033  -0.000  -0.007  -0.000
 -4.033  -6.864  -0.001  -0.015  -0.000
 -0.000  -0.001  -0.341   0.001   0.000
 -0.007  -0.015   0.001  -0.325   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.012   0.322   0.003
 -0.406   0.059  -0.002  -0.047  -0.000
  0.012  -0.002   0.000   0.001   0.000
  0.322  -0.047   0.001   0.037   0.000
  0.003  -0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1407: real time      0.1407
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1310: real time      0.1310
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73164    -2.70892    15.28848     0.00670     0.66152     0.18146
  Hartree     8.05361     8.05665    10.44764     0.00088     0.08621     0.02365
  E(xc)      -5.84689    -5.84659    -5.62228     0.00009     0.00829     0.00228
  Local     -14.92143   -14.93882   -28.69558    -0.00510    -0.50255    -0.13786
  n-local    -5.07566    -5.07666    -5.87142    -0.00029    -0.02939    -0.00806
  augment     0.25934     0.25926     0.20777    -0.00001    -0.00190    -0.00052
  Kinetic    20.22686    20.21772    13.02817    -0.00271    -0.26581    -0.07292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02606    -0.02761    -1.20748    -0.00044    -0.04363    -0.01197
  in kB      -0.04175    -0.04423    -1.93460    -0.00071    -0.06991    -0.01918
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.028      -1.935       0.019      -0.072      -0.020

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+00 0.720E+00 0.195E+02   -.227E+00 -.828E+00 -.224E+02   0.448E-01 0.163E+00 0.442E+01   0.142E-07 -.230E-07 -.203E-04
   -.197E+00 -.720E+00 -.195E+02   0.227E+00 0.828E+00 0.224E+02   -.448E-01 -.163E+00 -.442E+01   -.121E-07 -.906E-08 0.210E-04
 -----------------------------------------------------------------------------------------------
   -.992E-08 -.245E-07 -.957E-06   0.000E+00 0.000E+00 0.000E+00   -.341E-08 -.171E-08 -.936E-07   0.210E-08 -.320E-07 0.675E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99595      4.98524      4.60029         0.014962      0.054473      1.474141
      5.00405      5.01476      5.39971        -0.014962     -0.054473     -1.474141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348816 eV

  energy  without entropy=       -6.73348816  energy(sigma->0) =       -6.73348816
 d Force =-0.5011686E-06[-0.217E-03, 0.216E-03]  d Energy =-0.5311616E-06 0.300E-07
 d Force = 0.8441348E-06[ 0.329E-02,-0.329E-02]  d Ewald  = 0.8442516E-06-0.117E-09
 


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


    POTLOK:  cpu time      0.1850: real time      0.1850


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733488  see above
  kinetic energy EKIN   =         0.024321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =        -0.000052
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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      0.0785: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3878: real time      1.3896


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




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


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1171: real time      0.1171
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4305: real time      0.4307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7547823E-06  (-0.3336278E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.15180E-04    rms(broyden)= 0.14830E-04
  rms(prec ) = 0.24938E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792015
  -Hartree energ DENC   =       -26.55786691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631932
  PAW double counting   =        20.26020856      -20.30519474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856023
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348742 eV

  energy without entropy =       -6.73348742  energy(sigma->0) =       -6.73348742


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




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


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1734: real time      0.1734

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1407559E-07  (-0.7113847E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792015
  -Hartree energ DENC   =       -26.55789767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632440
  PAW double counting   =        20.26050253      -20.30548873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853454
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348744 eV

  energy without entropy =       -6.73348744  energy(sigma->0) =       -6.73348744


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3865     alpha+bet : -0.0552

 val. band max:      -10.0742672684   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674063335   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9068609349
 Fermi energy:        -9.9976217463

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1674      0.00000
      3       0.2111      0.00000
      4       0.9311      0.00000
      5       0.9336      0.00000
      6       1.3436      0.00000
      7       1.3778      0.00000
      8       1.3990      0.00000
      9       1.8512      0.00000
     10       2.2749      0.00000
     11       2.2799      0.00000
     12       2.6978      0.00000
     13       2.7019      0.00000
     14       2.7358      0.00000
     15       2.8383      0.00000
     16       2.8799      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.000  -0.007  -0.000
 -4.033  -6.864  -0.001  -0.015  -0.000
 -0.000  -0.001  -0.341   0.001   0.000
 -0.007  -0.015   0.001  -0.325   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.018   0.322   0.005
 -0.406   0.059  -0.003  -0.047  -0.001
  0.018  -0.003   0.000   0.002   0.000
  0.322  -0.047   0.002   0.037   0.001
  0.005  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1668: real time      0.1668
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1126: real time      0.1126
    FORHAR:  cpu time      0.0158: real time      0.0158
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72933    -2.67819    15.25544     0.01508     0.99147     0.27197
  Hartree     8.05392     8.06073    10.44326     0.00197     0.12922     0.03545
  E(xc)      -5.84686    -5.84622    -5.62266     0.00019     0.01243     0.00341
  Local     -14.92320   -14.96230   -28.67036    -0.01146    -0.75322    -0.20662
  n-local    -5.07576    -5.07802    -5.86995    -0.00067    -0.04405    -0.01208
  augment     0.25934     0.25913     0.20785    -0.00004    -0.00285    -0.00078
  Kinetic    20.22595    20.20547    13.04134    -0.00607    -0.39840    -0.10929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02619    -0.02965    -1.20534    -0.00100    -0.06539    -0.01793
  in kB      -0.04196    -0.04750    -1.93116    -0.00160    -0.10477    -0.02873
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.025      -1.931       0.018      -0.108      -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
 -----------------------------------------------------------------------------------------------
   0.296E+00 0.108E+01 0.195E+02   -.341E+00 -.124E+01 -.224E+02   0.672E-01 0.245E+00 0.442E+01   -.211E-06 -.744E-06 -.645E-05
   -.296E+00 -.108E+01 -.195E+02   0.341E+00 0.124E+01 0.224E+02   -.672E-01 -.245E+00 -.442E+01   0.197E-06 0.785E-06 0.536E-05
 -----------------------------------------------------------------------------------------------
   0.255E-07 0.342E-07 0.159E-05   0.000E+00 0.000E+00 0.000E+00   0.113E-07 0.211E-08 0.118E-06   -.136E-07 0.414E-07 -.109E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99393      4.97786      4.60066         0.022454      0.081681      1.472850
      5.00607      5.02214      5.39934        -0.022454     -0.081681     -1.472850
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348744 eV

  energy  without entropy=       -6.73348744  energy(sigma->0) =       -6.73348744
 d Force =-0.6200352E-06[-0.217E-03, 0.216E-03]  d Energy =-0.7182170E-06 0.982E-07
 d Force = 0.1674681E-05[ 0.330E-02,-0.329E-02]  d Ewald  = 0.1674949E-05-0.268E-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  =        -6.733487  see above
  kinetic energy EKIN   =         0.024380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.92 K)
  nose potential ES     =        -0.000116
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0783: real time      0.0783
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.3826: real time      1.3843


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




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


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0658: 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      0.1163: real time      0.1163
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4238: real time      0.4240

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5916949E-06  (-0.4023078E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.12695E-04    rms(broyden)= 0.12210E-04
  rms(prec ) = 0.17043E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791781
  -Hartree energ DENC   =       -26.55794716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633417
  PAW double counting   =        20.26312074      -20.30810644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849238
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348683 eV

  energy without entropy =       -6.73348683  energy(sigma->0) =       -6.73348683


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1721: real time      0.1721

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1122147E-06  (-0.6622685E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791781
  -Hartree energ DENC   =       -26.55792259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633009
  PAW double counting   =        20.26282671      -20.30781243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348694 eV

  energy without entropy =       -6.73348694  energy(sigma->0) =       -6.73348694


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




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

 val. band max:      -10.0742564770   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680770735   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9061794035
 Fermi energy:        -9.9976386094

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1681      0.00000
      3       0.2113      0.00000
      4       0.9310      0.00000
      5       0.9341      0.00000
      6       1.3444      0.00000
      7       1.3739      0.00000
      8       1.3973      0.00000
      9       1.8495      0.00000
     10       2.2713      0.00000
     11       2.2800      0.00000
     12       2.6978      0.00000
     13       2.7034      0.00000
     14       2.7364      0.00000
     15       2.8362      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
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.001  -0.015  -0.000
 -0.001  -0.001  -0.341   0.001   0.000
 -0.007  -0.015   0.001  -0.325   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.024   0.321   0.007
 -0.406   0.059  -0.003  -0.047  -0.001
  0.024  -0.003   0.000   0.003   0.000
  0.321  -0.047   0.003   0.037   0.001
  0.007  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0157: real time      0.0157
    MIXING:  cpu time      0.1238: real time      0.1238
    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      -2.72609    -2.63515    15.20916     0.02682     1.32045     0.36221
  Hartree     8.05435     8.06643    10.43712     0.00349     0.17209     0.04721
  E(xc)      -5.84682    -5.84569    -5.62323     0.00033     0.01656     0.00454
  Local     -14.92567   -14.99518   -28.63500    -0.02037    -1.00314    -0.27517
  n-local    -5.07589    -5.07992    -5.86791    -0.00119    -0.05867    -0.01609
  augment     0.25932     0.25900     0.20798    -0.00007    -0.00379    -0.00103
  Kinetic    20.22464    20.18832    13.05977    -0.01077    -0.53059    -0.14554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02641    -0.03245    -1.20236    -0.00176    -0.08709    -0.02388
  in kB      -0.04232    -0.05199    -1.92639    -0.00282    -0.13953    -0.03826
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.020      -1.926       0.017      -0.145      -0.040

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.395E+00 0.144E+01 0.194E+02   -.455E+00 -.166E+01 -.224E+02   0.896E-01 0.326E+00 0.441E+01   -.953E-07 -.417E-06 0.123E-04
   -.395E+00 -.144E+01 -.194E+02   0.455E+00 0.166E+01 0.224E+02   -.896E-01 -.326E+00 -.441E+01   0.118E-06 0.491E-06 -.109E-04
 -----------------------------------------------------------------------------------------------
   -.341E-07 -.128E-06 -.199E-05   0.000E+00 0.000E+00 0.000E+00   -.151E-07 -.237E-09 -.160E-06   0.224E-07 0.745E-07 0.146E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99190      4.97047      4.60117         0.029947      0.108863      1.470979
      5.00810      5.02953      5.39883        -0.029947     -0.108864     -1.470980
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348694 eV

  energy  without entropy=       -6.73348694  energy(sigma->0) =       -6.73348694
 d Force =-0.1442810E-06[-0.217E-03, 0.217E-03]  d Energy =-0.4935558E-06 0.349E-06
 d Force = 0.2335988E-05[ 0.331E-02,-0.330E-02]  d Ewald  = 0.2336361E-05-0.373E-09
 


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


    POTLOK:  cpu time      0.1619: real time      0.1619


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733487  see above
  kinetic energy EKIN   =         0.024463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.88 K)
  nose potential ES     =        -0.000204
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0765: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3521: real time      1.3542


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




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


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1231: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4271: real time      0.4272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1006218E-05  (-0.3270332E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.69071E-05    rms(broyden)= 0.66319E-05
  rms(prec ) = 0.11580E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791482
  -Hartree energ DENC   =       -26.55790479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632729
  PAW double counting   =        20.26409893      -20.30908476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852576
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348784 eV

  energy without entropy =       -6.73348784  energy(sigma->0) =       -6.73348784


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




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


    POTLOK:  cpu time      0.0579: real time      0.0579
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1670: real time      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7822038E-07  (-0.3207994E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791482
  -Hartree energ DENC   =       -26.55790513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632707
  PAW double counting   =        20.26410699      -20.30909285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852525
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348792 eV

  energy without entropy =       -6.73348792  energy(sigma->0) =       -6.73348792


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3877     alpha+bet : -0.0552

 val. band max:      -10.0742626252   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1685264278   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9057361974
 Fermi energy:        -9.9976349214

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1685      0.00000
      3       0.2102      0.00000
      4       0.9324      0.00000
      5       0.9335      0.00000
      6       1.3386      0.00000
      7       1.3764      0.00000
      8       1.3993      0.00000
      9       1.8516      0.00000
     10       2.2719      0.00000
     11       2.2817      0.00000
     12       2.6984      0.00000
     13       2.7010      0.00000
     14       2.7376      0.00000
     15       2.8314      0.00000
     16       2.8769      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.001  -0.015  -0.000
 -0.001  -0.001  -0.341   0.001   0.000
 -0.007  -0.015   0.001  -0.325   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.030   0.321   0.008
 -0.406   0.059  -0.004  -0.047  -0.001
  0.030  -0.004   0.000   0.003   0.000
  0.321  -0.047   0.003   0.037   0.001
  0.008  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1415: real time      0.1416
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1134
    FORHAR:  cpu time      0.0160: 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      -2.72193    -2.57978    15.14962     0.04191     1.64812     0.45207
  Hartree     8.05491     8.07378    10.42922     0.00546     0.21480     0.05892
  E(xc)      -5.84677    -5.84500    -5.62398     0.00053     0.02067     0.00567
  Local     -14.92885   -15.03750   -28.58950    -0.03184    -1.25207    -0.34344
  n-local    -5.07608    -5.08236    -5.86528    -0.00186    -0.07322    -0.02008
  augment     0.25930     0.25884     0.20816    -0.00013    -0.00474    -0.00129
  Kinetic    20.22299    20.16622    13.08354    -0.01683    -0.66226    -0.18166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02668    -0.03605    -1.19847    -0.00276    -0.10871    -0.02981
  in kB      -0.04275    -0.05776    -1.92016    -0.00442    -0.17417    -0.04776
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.015      -1.920       0.015      -0.181      -0.050

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.494E+00 0.180E+01 0.194E+02   -.568E+00 -.207E+01 -.223E+02   0.112E+00 0.408E+00 0.440E+01   -.827E-07 -.480E-06 -.224E-06
   -.494E+00 -.180E+01 -.194E+02   0.568E+00 0.207E+01 0.223E+02   -.112E+00 -.408E+00 -.440E+01   0.758E-07 0.385E-06 -.162E-05
 -----------------------------------------------------------------------------------------------
   0.228E-07 0.171E-06 0.253E-05   0.000E+00 0.000E+00 0.000E+00   0.202E-07 0.658E-08 0.199E-06   -.680E-08 -.947E-07 -.184E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98987      4.96309      4.60184         0.037432      0.136045      1.468538
      5.01013      5.03691      5.39816        -0.037432     -0.136044     -1.468537
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348792 eV

  energy  without entropy=       -6.73348792  energy(sigma->0) =       -6.73348792
 d Force = 0.7071190E-06[-0.217E-03, 0.218E-03]  d Energy = 0.9722236E-06-0.265E-06
 d Force = 0.2988632E-05[ 0.332E-02,-0.332E-02]  d Ewald  = 0.2989112E-05-0.480E-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  =        -6.733488  see above
  kinetic energy EKIN   =         0.024569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.11 K)
  nose potential ES     =        -0.000314
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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=-1.006
    WAVPRE:  cpu time      0.0761: real time      0.0761
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      1.3447: real time      1.3465


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




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


    POTLOK:  cpu time      0.0757: real time      0.0759
    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      0.1207: real time      0.1207
    MIXING:  cpu time      0.1281: real time      0.1281
    --------------------------------------------
      LOOP:  cpu time      0.4403: real time      0.4404

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1129957E-05  (-0.3544224E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.57941E-05    rms(broyden)= 0.54672E-05
  rms(prec ) = 0.12147E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791119
  -Hartree energ DENC   =       -26.55791159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632740
  PAW double counting   =        20.26606273      -20.31104890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851622
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348897 eV

  energy without entropy =       -6.73348897  energy(sigma->0) =       -6.73348897


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




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


    POTLOK:  cpu time      0.0673: real time      0.0673
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1769: real time      0.1770

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1138467E-06  (-0.4248193E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791119
  -Hartree energ DENC   =       -26.55791430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632791
  PAW double counting   =        20.26613291      -20.31111901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851420
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348908 eV

  energy without entropy =       -6.73348908  energy(sigma->0) =       -6.73348908


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3825     alpha+bet : -0.0552

 val. band max:      -10.0742571021   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1648741668   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9093829354
 Fermi energy:        -9.9976152653

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1649      0.00000
      3       0.2096      0.00000
      4       0.9314      0.00000
      5       0.9372      0.00000
      6       1.3465      0.00000
      7       1.3892      0.00000
      8       1.3984      0.00000
      9       1.8683      0.00000
     10       2.2703      0.00000
     11       2.2774      0.00000
     12       2.6978      0.00000
     13       2.7053      0.00000
     14       2.7374      0.00000
     15       2.8503      0.00000
     16       2.8793      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.002  -0.015  -0.000
 -0.001  -0.002  -0.341   0.002   0.000
 -0.007  -0.015   0.002  -0.325   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.036   0.320   0.010
 -0.406   0.059  -0.005  -0.047  -0.001
  0.036  -0.005   0.000   0.004   0.000
  0.320  -0.047   0.004   0.037   0.001
  0.010  -0.001   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1555: real time      0.1555
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1230: real time      0.1230
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1206: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71683    -2.51206    15.07680     0.06038     1.97413     0.54147
  Hartree     8.05558     8.08278    10.41954     0.00787     0.25729     0.07057
  E(xc)      -5.84671    -5.84415    -5.62489     0.00076     0.02475     0.00679
  Local     -14.93274   -15.08927   -28.53382    -0.04587    -1.49974    -0.41136
  n-local    -5.07630    -5.08536    -5.86206    -0.00268    -0.08771    -0.02406
  augment     0.25928     0.25867     0.20837    -0.00018    -0.00568    -0.00155
  Kinetic    20.22095    20.13915    13.11264    -0.02426    -0.79326    -0.21758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02702    -0.04049    -1.19367    -0.00398    -0.13021    -0.03571
  in kB      -0.04330    -0.06488    -1.91247    -0.00637    -0.20862    -0.05721
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.038       0.008      -1.912       0.014      -0.217      -0.059

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.593E+00 0.216E+01 0.194E+02   -.682E+00 -.249E+01 -.223E+02   0.134E+00 0.490E+00 0.439E+01   0.214E-06 0.941E-06 -.399E-05
   -.593E+00 -.216E+01 -.194E+02   0.682E+00 0.249E+01 0.223E+02   -.134E+00 -.490E+00 -.439E+01   -.191E-06 -.680E-06 0.657E-05
 -----------------------------------------------------------------------------------------------
   -.274E-07 -.313E-06 -.355E-05   0.000E+00 0.000E+00 0.000E+00   0.223E-07 -.447E-08 -.379E-06   0.232E-07 0.261E-06 0.258E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98785      4.95569      4.60265         0.044897      0.163266      1.465523
      5.01215      5.04431      5.39735        -0.044897     -0.163266     -1.465524
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348908 eV

  energy  without entropy=       -6.73348908  energy(sigma->0) =       -6.73348908
 d Force = 0.1510596E-05[-0.217E-03, 0.220E-03]  d Energy = 0.1165583E-05 0.345E-06
 d Force = 0.3629939E-05[ 0.334E-02,-0.333E-02]  d Ewald  = 0.3630524E-05-0.585E-09
 


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


    POTLOK:  cpu time      0.1557: real time      0.1557


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733489  see above
  kinetic energy EKIN   =         0.024696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.59 K)
  nose potential ES     =        -0.000446
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 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      0.0811: real time      0.0811
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3950: real time      1.3969


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




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


    POTLOK:  cpu time      0.0767: real time      0.0768
    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      0.1176: real time      0.1176
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      0.4306: real time      0.4307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1486716E-05  (-0.7933010E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.65736E-05    rms(broyden)= 0.62470E-05
  rms(prec ) = 0.15037E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790693
  -Hartree energ DENC   =       -26.55790128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632683
  PAW double counting   =        20.26865787      -20.31364372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852352
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349045 eV

  energy without entropy =       -6.73349045  energy(sigma->0) =       -6.73349045


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




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


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1685: real time      0.1686

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1891275E-06  (-0.1206125E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790693
  -Hartree energ DENC   =       -26.55792051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632959
  PAW double counting   =        20.26868656      -20.31367252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850713
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349064 eV

  energy without entropy =       -6.73349064  energy(sigma->0) =       -6.73349064


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3892     alpha+bet : -0.0552

 val. band max:      -10.0742535631   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708053964   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9034481667
 Fermi energy:        -9.9977000980

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1708      0.00000
      3       0.2093      0.00000
      4       0.9303      0.00000
      5       0.9340      0.00000
      6       1.3443      0.00000
      7       1.3774      0.00000
      8       1.3891      0.00000
      9       1.8651      0.00000
     10       2.2547      0.00000
     11       2.2685      0.00000
     12       2.6975      0.00000
     13       2.7010      0.00000
     14       2.7333      0.00000
     15       2.8433      0.00000
     16       2.8644      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.002  -0.015  -0.001
 -0.001  -0.002  -0.341   0.002   0.000
 -0.007  -0.015   0.002  -0.325   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.042   0.319   0.011
 -0.406   0.059  -0.006  -0.047  -0.002
  0.042  -0.006   0.001   0.005   0.000
  0.319  -0.047   0.005   0.037   0.001
  0.011  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1592: real time      0.1592
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71081    -2.43196    14.99067     0.08222     2.29810     0.63030
  Hartree     8.05638     8.09343    10.40810     0.01072     0.29951     0.08215
  E(xc)      -5.84663    -5.84316    -5.62596     0.00103     0.02882     0.00790
  Local     -14.93734   -15.15050   -28.46799    -0.06246    -1.74586    -0.47884
  n-local    -5.07656    -5.08890    -5.85825    -0.00365    -0.10210    -0.02800
  augment     0.25925     0.25847     0.20862    -0.00024    -0.00661    -0.00181
  Kinetic    20.21855    20.10714    13.14706    -0.03303    -0.92344    -0.25327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02742    -0.04573    -1.18801    -0.00542    -0.15158    -0.04157
  in kB      -0.04394    -0.07327    -1.90340    -0.00868    -0.24285    -0.06660
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.038      -0.001      -1.902       0.011      -0.252      -0.069

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.691E+00 0.252E+01 0.193E+02   -.796E+00 -.290E+01 -.222E+02   0.157E+00 0.572E+00 0.438E+01   -.732E-08 0.623E-06 -.585E-05
   -.691E+00 -.252E+01 -.193E+02   0.796E+00 0.290E+01 0.222E+02   -.157E+00 -.572E+00 -.438E+01   -.938E-07 -.936E-06 0.215E-05
 -----------------------------------------------------------------------------------------------
   0.126E-07 0.357E-06 0.483E-05   0.000E+00 0.000E+00 0.000E+00   -.412E-07 -.274E-07 0.525E-06   -.101E-06 -.313E-06 -.370E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98582      4.94830      4.60361         0.052350      0.190536      1.461969
      5.01418      5.05170      5.39639        -0.052351     -0.190536     -1.461967
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349064 eV

  energy  without entropy=       -6.73349064  energy(sigma->0) =       -6.73349064
 d Force = 0.1937588E-05[-0.218E-03, 0.222E-03]  d Energy = 0.1561997E-05 0.376E-06
 d Force = 0.4257037E-05[ 0.336E-02,-0.335E-02]  d Ewald  = 0.4257727E-05-0.690E-09
 


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


    POTLOK:  cpu time      0.1561: 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  =        -6.733491  see above
  kinetic energy EKIN   =         0.024843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.29 K)
  nose potential ES     =        -0.000597
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0800: real time      0.0800
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3726: real time      1.3746


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




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


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0660: 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      0.1183: real time      0.1184
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4309: real time      0.4310

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2097566E-05  (-0.1153214E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.71523E-05    rms(broyden)= 0.68415E-05
  rms(prec ) = 0.12925E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790207
  -Hartree energ DENC   =       -26.55792878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633119
  PAW double counting   =        20.27131170      -20.31629767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849749
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349255 eV

  energy without entropy =       -6.73349255  energy(sigma->0) =       -6.73349255


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




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


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1674

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1561878E-06  (-0.6599805E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790207
  -Hartree energ DENC   =       -26.55791125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632843
  PAW double counting   =        20.27126852      -20.31625442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851248
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349271 eV

  energy without entropy =       -6.73349271  energy(sigma->0) =       -6.73349271


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




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

 val. band max:      -10.0742562418   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1726507614   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9016054804
 Fermi energy:        -9.9977279240

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1727      0.00000
      3       0.2095      0.00000
      4       0.9305      0.00000
      5       0.9318      0.00000
      6       1.3471      0.00000
      7       1.3685      0.00000
      8       1.3865      0.00000
      9       1.8627      0.00000
     10       2.2503      0.00000
     11       2.2667      0.00000
     12       2.6970      0.00000
     13       2.7002      0.00000
     14       2.7314      0.00000
     15       2.8400      0.00000
     16       2.8601      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.002  -0.015  -0.001
 -0.001  -0.002  -0.341   0.002   0.000
 -0.007  -0.015   0.002  -0.325   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.048   0.318   0.013
 -0.406   0.059  -0.007  -0.046  -0.002
  0.048  -0.007   0.001   0.005   0.000
  0.318  -0.046   0.005   0.036   0.001
  0.013  -0.002   0.000   0.001   0.000


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


    CHARGE:  cpu time      0.1327: real time      0.1327
    FORLOC:  cpu time      0.0096: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -2.70386    -2.33947    14.89122     0.10743     2.61965     0.71846
  Hartree     8.05731     8.10572    10.39488     0.01400     0.34142     0.09364
  E(xc)      -5.84655    -5.84200    -5.62720     0.00135     0.03285     0.00901
  Local     -14.94265   -15.22121   -28.39197    -0.08161    -1.99013    -0.54581
  n-local    -5.07687    -5.09298    -5.85386    -0.00476    -0.11638    -0.03192
  augment     0.25922     0.25822     0.20891    -0.00031    -0.00753    -0.00207
  Kinetic    20.21577    20.07019    13.18679    -0.04317    -1.05265    -0.28869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02789    -0.05179    -1.18148    -0.00707    -0.17278    -0.04739
  in kB      -0.04468    -0.08298    -1.89294    -0.01133    -0.27682    -0.07593
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.039      -0.010      -1.891       0.009      -0.288      -0.079

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.790E+00 0.288E+01 0.193E+02   -.910E+00 -.332E+01 -.222E+02   0.179E+00 0.653E+00 0.437E+01   -.183E-06 0.569E-07 -.320E-06
   -.790E+00 -.288E+01 -.193E+02   0.910E+00 0.332E+01 0.222E+02   -.179E+00 -.653E+00 -.437E+01   0.228E-06 0.145E-06 0.248E-05
 -----------------------------------------------------------------------------------------------
   -.685E-07 -.292E-06 -.278E-05   0.000E+00 0.000E+00 0.000E+00   -.152E-08 -.310E-08 -.344E-06   0.450E-07 0.202E-06 0.216E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98379      4.94090      4.60472         0.059814      0.217858      1.457850
      5.01621      5.05910      5.39528        -0.059814     -0.217859     -1.457851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349271 eV

  energy  without entropy=       -6.73349271  energy(sigma->0) =       -6.73349271
 d Force = 0.1857059E-05[-0.220E-03, 0.224E-03]  d Energy = 0.2064626E-05-0.208E-06
 d Force = 0.4866834E-05[ 0.338E-02,-0.337E-02]  d Ewald  = 0.4867628E-05-0.794E-09
 


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


    POTLOK:  cpu time      0.1570: real time      0.1570


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


           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  =        -6.733493  see above
  kinetic energy EKIN   =         0.025006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.18 K)
  nose potential ES     =        -0.000765
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3462: real time      1.3479


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




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


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1162: real time      0.1162
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4320: real time      0.4321

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1509075E-05  (-0.1726596E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.44835E-05    rms(broyden)= 0.39990E-05
  rms(prec ) = 0.74789E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789661
  -Hartree energ DENC   =       -26.55789214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632612
  PAW double counting   =        20.27384509      -20.31883093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852525
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349406 eV

  energy without entropy =       -6.73349406  energy(sigma->0) =       -6.73349406


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




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


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1667

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1182306E-06  (-0.5134204E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789661
  -Hartree energ DENC   =       -26.55790802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632830
  PAW double counting   =        20.27386638      -20.31885229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851158
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349418 eV

  energy without entropy =       -6.73349418  energy(sigma->0) =       -6.73349418


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3887     alpha+bet : -0.0552

 val. band max:      -10.0742557922   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1691559368   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9050998554
 Fermi energy:        -9.9977031798

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1692      0.00000
      3       0.2102      0.00000
      4       0.9294      0.00000
      5       0.9365      0.00000
      6       1.3567      0.00000
      7       1.3644      0.00000
      8       1.3896      0.00000
      9       1.8557      0.00000
     10       2.2599      0.00000
     11       2.2761      0.00000
     12       2.6926      0.00000
     13       2.7066      0.00000
     14       2.7357      0.00000
     15       2.8442      0.00000
     16       2.8642      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.002  -0.015  -0.001
 -0.001  -0.002  -0.340   0.003   0.000
 -0.007  -0.015   0.003  -0.325   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.054   0.317   0.015
 -0.406   0.059  -0.008  -0.046  -0.002
  0.054  -0.008   0.001   0.006   0.000
  0.317  -0.046   0.006   0.036   0.002
  0.015  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1313: real time      0.1313
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1137: real time      0.1138
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.69597    -2.23457    14.77844     0.13602     2.93834     0.80582
  Hartree     8.05835     8.11965    10.37990     0.01773     0.38295     0.10502
  E(xc)      -5.84645    -5.84070    -5.62861     0.00171     0.03685     0.01010
  Local     -14.94868   -15.30139   -28.30576    -0.10334    -2.23224    -0.61218
  n-local    -5.07721    -5.09762    -5.84888    -0.00603    -0.13054    -0.03580
  augment     0.25919     0.25792     0.20923    -0.00039    -0.00844    -0.00232
  Kinetic    20.21262    20.02829    13.23185    -0.05465    -1.18071    -0.32380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02840    -0.05866    -1.17407    -0.00895    -0.19380    -0.05315
  in kB      -0.04550    -0.09399    -1.88108    -0.01434    -0.31050    -0.08516
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.040      -0.021      -1.879       0.006      -0.323      -0.089

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.889E+00 0.324E+01 0.192E+02   -.102E+01 -.373E+01 -.221E+02   0.202E+00 0.735E+00 0.436E+01   -.317E-06 -.102E-05 0.201E-05
   -.889E+00 -.324E+01 -.192E+02   0.102E+01 0.373E+01 0.221E+02   -.202E+00 -.735E+00 -.436E+01   0.275E-06 0.771E-06 -.328E-05
 -----------------------------------------------------------------------------------------------
   0.100E-06 0.241E-06 0.159E-05   0.000E+00 0.000E+00 0.000E+00   0.115E-07 0.107E-07 0.178E-06   -.427E-07 -.250E-06 -.128E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98176      4.93349      4.60599         0.067299      0.245215      1.453188
      5.01824      5.06651      5.39401        -0.067299     -0.245215     -1.453187
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349418 eV

  energy  without entropy=       -6.73349418  energy(sigma->0) =       -6.73349418
 d Force = 0.1295836E-05[-0.222E-03, 0.225E-03]  d Energy = 0.1471117E-05-0.175E-06
 d Force = 0.5455999E-05[ 0.340E-02,-0.339E-02]  d Ewald  = 0.5456891E-05-0.892E-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  =        -6.733494  see above
  kinetic energy EKIN   =         0.025184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.24 K)
  nose potential ES     =        -0.000946
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0798: real time      0.0798
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3473: real time      1.3490


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1085: real time      0.1085
    MIXING:  cpu time      0.1239: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4336: real time      0.4340

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4317832E-06  (-0.1932911E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.92045E-05    rms(broyden)= 0.89801E-05
  rms(prec ) = 0.19438E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789059
  -Hartree energ DENC   =       -26.55791597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633103
  PAW double counting   =        20.27632756      -20.32131355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349363 eV

  energy without entropy =       -6.73349363  energy(sigma->0) =       -6.73349363


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1732

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2641594E-06  (-0.3368356E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789059
  -Hartree energ DENC   =       -26.55786686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632340
  PAW double counting   =        20.27625021      -20.32123594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349389 eV

  energy without entropy =       -6.73349389  energy(sigma->0) =       -6.73349389


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3931     alpha+bet : -0.0552

 val. band max:      -10.0742708606   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728575035   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9014133571
 Fermi energy:        -9.9976706952

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1729      0.00000
      3       0.2110      0.00000
      4       0.9294      0.00000
      5       0.9332      0.00000
      6       1.3362      0.00000
      7       1.3678      0.00000
      8       1.3922      0.00000
      9       1.8394      0.00000
     10       2.2642      0.00000
     11       2.2764      0.00000
     12       2.6930      0.00000
     13       2.7030      0.00000
     14       2.7346      0.00000
     15       2.8273      0.00000
     16       2.8722      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001  -0.007  -0.000
 -4.033  -6.864  -0.003  -0.015  -0.001
 -0.001  -0.003  -0.340   0.003   0.000
 -0.007  -0.015   0.003  -0.325   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.060   0.316   0.016
 -0.406   0.059  -0.009  -0.046  -0.002
  0.060  -0.009   0.001   0.007   0.000
  0.316  -0.046   0.007   0.036   0.002
  0.016  -0.002   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1361: 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      0.1132: real time      0.1132
    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      -2.68716    -2.11728    14.65233     0.16799     3.25373     0.89227
  Hartree     8.05953     8.13524    10.36315     0.02190     0.42405     0.11629
  E(xc)      -5.84633    -5.83923    -5.63017     0.00211     0.04080     0.01119
  Local     -14.95542   -15.39104   -28.20937    -0.12762    -2.47184    -0.67786
  n-local    -5.07760    -5.10280    -5.84330    -0.00745    -0.14455    -0.03964
  augment     0.25916     0.25757     0.20961    -0.00047    -0.00934    -0.00256
  Kinetic    20.20910    19.98144    13.28223    -0.06750    -1.30744    -0.35854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02897    -0.06637    -1.16578    -0.01105    -0.21459    -0.05885
  in kB      -0.04641    -0.10633    -1.86779    -0.01770    -0.34381    -0.09428
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.041      -0.033      -1.865       0.002      -0.358      -0.098

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.988E+00 0.360E+01 0.191E+02   -.114E+01 -.415E+01 -.220E+02   0.224E+00 0.817E+00 0.434E+01   -.515E-06 -.267E-05 -.136E-05
   -.988E+00 -.360E+01 -.191E+02   0.114E+01 0.415E+01 0.220E+02   -.224E+00 -.817E+00 -.434E+01   0.494E-06 0.267E-05 0.173E-05
 -----------------------------------------------------------------------------------------------
   0.233E-07 0.230E-07 -.419E-06   0.000E+00 0.000E+00 0.000E+00   0.433E-08 0.194E-07 -.548E-07   -.210E-07 0.666E-08 0.375E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97973      4.92609      4.60741         0.074793      0.272559      1.447953
      5.02027      5.07391      5.39259        -0.074793     -0.272559     -1.447954
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349389 eV

  energy  without entropy=       -6.73349389  energy(sigma->0) =       -6.73349389
 d Force = 0.6730689E-06[-0.224E-03, 0.226E-03]  d Energy =-0.2858545E-06 0.959E-06
 d Force = 0.6020998E-05[ 0.343E-02,-0.342E-02]  d Ewald  = 0.6021987E-05-0.989E-09
 


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


    POTLOK:  cpu time      0.1543: 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  =        -6.733494  see above
  kinetic energy EKIN   =         0.025372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.43 K)
  nose potential ES     =        -0.001138
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 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      0.0813: real time      0.0813
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3556: real time      1.3579


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




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


    POTLOK:  cpu time      0.0881: real time      0.0882
    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      0.1151: real time      0.1151
    MIXING:  cpu time      0.1208: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4401: real time      0.4402

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5087760E-06  (-0.2169382E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.13014E-04    rms(broyden)= 0.12845E-04
  rms(prec ) = 0.28583E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788403
  -Hartree energ DENC   =       -26.55782647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631887
  PAW double counting   =        20.27838661      -20.32337216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857043
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349312 eV

  energy without entropy =       -6.73349312  energy(sigma->0) =       -6.73349312


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




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


    POTLOK:  cpu time      0.0578: real time      0.0579
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1672: real time      0.1673

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3564921E-06  (-0.4336417E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788403
  -Hartree energ DENC   =       -26.55789880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632923
  PAW double counting   =        20.27850484      -20.32349074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850846
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349348 eV

  energy without entropy =       -6.73349348  energy(sigma->0) =       -6.73349348


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0742542313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1757595228   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8984947085
 Fermi energy:        -9.9976575298

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1758      0.00000
      3       0.2110      0.00000
      4       0.9295      0.00000
      5       0.9308      0.00000
      6       1.3261      0.00000
      7       1.3682      0.00000
      8       1.3912      0.00000
      9       1.8324      0.00000
     10       2.2620      0.00000
     11       2.2747      0.00000
     12       2.6943      0.00000
     13       2.6986      0.00000
     14       2.7328      0.00000
     15       2.8167      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
 -2.341  -4.033  -0.002  -0.007  -0.000
 -4.033  -6.864  -0.003  -0.015  -0.001
 -0.002  -0.003  -0.340   0.003   0.000
 -0.007  -0.015   0.003  -0.326   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.065   0.315   0.018
 -0.406   0.059  -0.010  -0.046  -0.003
  0.065  -0.010   0.002   0.007   0.000
  0.315  -0.046   0.007   0.036   0.002
  0.018  -0.003   0.000   0.002   0.000


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


    CHARGE:  cpu time      0.1461: real time      0.1462
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67741    -1.98763    14.51292     0.20333     3.56533     0.97768
  Hartree     8.06082     8.15246    10.34463     0.02650     0.46466     0.12742
  E(xc)      -5.84622    -5.83762    -5.63192     0.00255     0.04471     0.01226
  Local     -14.96286   -15.49015   -28.10280    -0.15447    -2.70856    -0.74274
  n-local    -5.07802    -5.10852    -5.83714    -0.00902    -0.15839    -0.04344
  augment     0.25913     0.25717     0.21001    -0.00058    -0.01024    -0.00280
  Kinetic    20.20522    19.92964    13.33792    -0.08169    -1.43265    -0.39286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02960    -0.07490    -1.15663    -0.01337    -0.23514    -0.06448
  in kB      -0.04743    -0.12001    -1.85313    -0.02142    -0.37673    -0.10330
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.042      -0.047      -1.850      -0.001      -0.392      -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
 -----------------------------------------------------------------------------------------------
   0.109E+01 0.397E+01 0.191E+02   -.125E+01 -.456E+01 -.219E+02   0.247E+00 0.899E+00 0.432E+01   -.247E-07 -.164E-05 0.675E-05
   -.109E+01 -.397E+01 -.191E+02   0.125E+01 0.456E+01 0.219E+02   -.247E+00 -.899E+00 -.432E+01   0.352E-07 0.169E-05 -.630E-05
 -----------------------------------------------------------------------------------------------
   0.305E-07 -.487E-07 -.682E-06   0.000E+00 0.000E+00 0.000E+00   0.260E-07 0.227E-07 -.643E-07   0.105E-07 0.513E-07 0.443E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97770      4.91868      4.60899         0.082290      0.299869      1.442171
      5.02230      5.08132      5.39101        -0.082290     -0.299869     -1.442171
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349348 eV

  energy  without entropy=       -6.73349348  energy(sigma->0) =       -6.73349348
 d Force = 0.4664259E-06[-0.226E-03, 0.227E-03]  d Energy =-0.4164432E-06 0.883E-06
 d Force = 0.6558188E-05[ 0.346E-02,-0.344E-02]  d Ewald  = 0.6559271E-05-0.108E-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  =        -6.733493  see above
  kinetic energy EKIN   =         0.025570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.72 K)
  nose potential ES     =        -0.001338
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0774: real time      0.0774
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0095: real time      0.0095
     LOOP+:  cpu time      1.3700: real time      1.3719


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1077
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4216: real time      0.4218

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1464931E-05  (-0.2033240E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.92996E-05    rms(broyden)= 0.90449E-05
  rms(prec ) = 0.22269E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787697
  -Hartree energ DENC   =       -26.55797208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633980
  PAW double counting   =        20.28037671      -20.32536299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843943
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349459 eV

  energy without entropy =       -6.73349459  energy(sigma->0) =       -6.73349459


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




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


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2303626E-06  (-0.7131433E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787697
  -Hartree energ DENC   =       -26.55792938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633313
  PAW double counting   =        20.28030341      -20.32528944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847594
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349482 eV

  energy without entropy =       -6.73349482  energy(sigma->0) =       -6.73349482


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0742379721   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1736479576   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9005900145
 Fermi energy:        -9.9976020817

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1736      0.00000
      3       0.2106      0.00000
      4       0.9292      0.00000
      5       0.9331      0.00000
      6       1.3226      0.00000
      7       1.3771      0.00000
      8       1.3943      0.00000
      9       1.8359      0.00000
     10       2.2666      0.00000
     11       2.2756      0.00000
     12       2.6946      0.00000
     13       2.6983      0.00000
     14       2.7344      0.00000
     15       2.8139      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
 -2.341  -4.033  -0.002  -0.007  -0.000
 -4.033  -6.864  -0.003  -0.015  -0.001
 -0.002  -0.003  -0.340   0.003   0.000
 -0.007  -0.015   0.003  -0.326   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.071   0.314   0.020
 -0.406   0.059  -0.010  -0.046  -0.003
  0.071  -0.010   0.002   0.008   0.001
  0.314  -0.046   0.008   0.035   0.002
  0.020  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0111: real time      0.0111
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1237: real time      0.1237
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1340: real time      0.1341
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66674    -1.84564    14.36026     0.24203     3.87266     1.06191
  Hartree     8.06223     8.17132    10.32433     0.03155     0.50472     0.13840
  E(xc)      -5.84609    -5.83585    -5.63382     0.00303     0.04856     0.01332
  Local     -14.97101   -15.59868   -27.98609    -0.18387    -2.94204    -0.80673
  n-local    -5.07848    -5.11479    -5.83039    -0.01074    -0.17205    -0.04718
  augment     0.25909     0.25674     0.21046    -0.00069    -0.01112    -0.00304
  Kinetic    20.20092    19.87288    13.39890    -0.09724    -1.55614    -0.42670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03033    -0.08428    -1.14661    -0.01592    -0.25540    -0.07003
  in kB      -0.04860    -0.13503    -1.83707    -0.02551    -0.40920    -0.11220
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.043      -0.062      -1.833      -0.006      -0.426      -0.117

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+01 0.433E+01 0.190E+02   -.137E+01 -.498E+01 -.218E+02   0.269E+00 0.981E+00 0.430E+01   0.637E-06 0.928E-06 0.136E-04
   -.119E+01 -.433E+01 -.190E+02   0.137E+01 0.498E+01 0.218E+02   -.269E+00 -.981E+00 -.430E+01   -.675E-06 -.957E-06 -.141E-04
 -----------------------------------------------------------------------------------------------
   0.184E-08 0.602E-07 0.599E-06   0.000E+00 0.000E+00 0.000E+00   -.148E-07 -.814E-08 0.575E-07   -.385E-07 -.293E-07 -.485E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97567      4.91128      4.61072         0.089764      0.327115      1.435757
      5.02433      5.08872      5.38928        -0.089764     -0.327115     -1.435757
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349482 eV

  energy  without entropy=       -6.73349482  energy(sigma->0) =       -6.73349482
 d Force = 0.9327555E-06[-0.227E-03, 0.229E-03]  d Energy = 0.1338802E-05-0.406E-06
 d Force = 0.7063727E-05[ 0.348E-02,-0.347E-02]  d Ewald  = 0.7055113E-05 0.861E-08
 


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


    POTLOK:  cpu time      0.1662: real time      0.1662


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.025774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.09 K)
  nose potential ES     =        -0.001543
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 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      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3716: real time      1.3740


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




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


    POTLOK:  cpu time      0.0781: real time      0.0783
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1117: real time      0.1117
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2720800E-05  (-0.1763909E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.77761E-05    rms(broyden)= 0.74628E-05
  rms(prec ) = 0.11898E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786943
  -Hartree energ DENC   =       -26.55784441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631960
  PAW double counting   =        20.28148444      -20.32646979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854301
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349731 eV

  energy without entropy =       -6.73349731  energy(sigma->0) =       -6.73349731


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




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


    POTLOK:  cpu time      0.0570: real time      0.0571
    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      0.1729: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1571468E-06  (-0.7436256E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786943
  -Hartree energ DENC   =       -26.55787991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632474
  PAW double counting   =        20.28155223      -20.32653785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851254
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349746 eV

  energy without entropy =       -6.73349746  energy(sigma->0) =       -6.73349746


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3850     alpha+bet : -0.0552

 val. band max:      -10.0742562689   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1669642217   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9072920472
 Fermi energy:        -9.9976409158

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1670      0.00000
      3       0.2095      0.00000
      4       0.9298      0.00000
      5       0.9365      0.00000
      6       1.3426      0.00000
      7       1.3900      0.00000
      8       1.3944      0.00000
      9       1.8660      0.00000
     10       2.2616      0.00000
     11       2.2770      0.00000
     12       2.6968      0.00000
     13       2.7016      0.00000
     14       2.7362      0.00000
     15       2.8501      0.00000
     16       2.8748      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002  -0.007  -0.000
 -4.033  -6.864  -0.004  -0.014  -0.001
 -0.002  -0.004  -0.340   0.004   0.000
 -0.007  -0.014   0.004  -0.326   0.001
 -0.000  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.077   0.312   0.021
 -0.406   0.059  -0.011  -0.045  -0.003
  0.077  -0.011   0.002   0.009   0.001
  0.312  -0.045   0.009   0.035   0.002
  0.021  -0.003   0.001   0.002   0.000


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0115: real time      0.0115
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0157: real time      0.0159
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65516    -1.69139    14.19441     0.28407     4.17520     1.14482
  Hartree     8.06378     8.19182    10.30231     0.03703     0.54415     0.14920
  E(xc)      -5.84593    -5.83392    -5.63588     0.00356     0.05236     0.01436
  Local     -14.97987   -15.71658   -27.85934    -0.21580    -3.17188    -0.86972
  n-local    -5.07900    -5.12161    -5.82307    -0.01260    -0.18549    -0.05086
  augment     0.25906     0.25630     0.21094    -0.00082    -0.01200    -0.00328
  Kinetic    20.19632    19.81129    13.46516    -0.11413    -1.67771    -0.46002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03105    -0.09435    -1.13572    -0.01870    -0.27538    -0.07550
  in kB      -0.04975    -0.15117    -1.81962    -0.02996    -0.44120    -0.12097
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.044      -0.078      -1.815      -0.010      -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
 -----------------------------------------------------------------------------------------------
   0.129E+01 0.469E+01 0.189E+02   -.148E+01 -.540E+01 -.217E+02   0.291E+00 0.106E+01 0.428E+01   -.531E-06 -.161E-05 -.973E-05
   -.129E+01 -.469E+01 -.189E+02   0.148E+01 0.540E+01 0.217E+02   -.291E+00 -.106E+01 -.428E+01   0.514E-06 0.168E-05 0.103E-04
 -----------------------------------------------------------------------------------------------
   0.130E-07 -.111E-06 -.681E-06   0.000E+00 0.000E+00 0.000E+00   -.335E-07 -.422E-08 -.888E-07   -.165E-07 0.770E-07 0.545E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97365      4.90388      4.61262         0.097229      0.354337      1.428783
      5.02635      5.09612      5.38738        -0.097229     -0.354337     -1.428783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349746 eV

  energy  without entropy=       -6.73349746  energy(sigma->0) =       -6.73349746
 d Force = 0.1862023E-05[-0.228E-03, 0.232E-03]  d Energy = 0.2647585E-05-0.786E-06
 d Force = 0.7533826E-05[ 0.351E-02,-0.350E-02]  d Ewald  = 0.7545002E-05-0.112E-07
 


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


    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  =        -6.733497  see above
  kinetic energy EKIN   =         0.025982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.51 K)
  nose potential ES     =        -0.001749
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 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      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3564: real time      1.3587


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




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


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4246

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6684823E-06  (-0.2499055E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.89362E-05    rms(broyden)= 0.86676E-05
  rms(prec ) = 0.31536E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786146
  -Hartree energ DENC   =       -26.55793025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633392
  PAW double counting   =        20.28243686      -20.32742288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349797 eV

  energy without entropy =       -6.73349797  energy(sigma->0) =       -6.73349797


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




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


    POTLOK:  cpu time      0.0560: real time      0.0560
    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      0.1651: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4277119E-06  (-0.2428621E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786146
  -Hartree energ DENC   =       -26.55793424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633420
  PAW double counting   =        20.28242113      -20.32740716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846023
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349840 eV

  energy without entropy =       -6.73349840  energy(sigma->0) =       -6.73349840


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0742301155   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773125535   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8969175621
 Fermi energy:        -9.9977551184

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1773      0.00000
      3       0.2077      0.00000
      4       0.9293      0.00000
      5       0.9341      0.00000
      6       1.3400      0.00000
      7       1.3635      0.00000
      8       1.3816      0.00000
      9       1.8594      0.00000
     10       2.2409      0.00000
     11       2.2576      0.00000
     12       2.6922      0.00000
     13       2.6984      0.00000
     14       2.7335      0.00000
     15       2.8320      0.00000
     16       2.8511      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002  -0.007  -0.001
 -4.033  -6.864  -0.004  -0.014  -0.001
 -0.002  -0.004  -0.340   0.004   0.000
 -0.007  -0.014   0.004  -0.326   0.001
 -0.001  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.083   0.310   0.023
 -0.406   0.059  -0.012  -0.045  -0.003
  0.083  -0.012   0.002   0.009   0.001
  0.310  -0.045   0.009   0.035   0.003
  0.023  -0.003   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1387: real time      0.1388
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1223: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64265    -1.52498    14.01549     0.32942     4.47240     1.22627
  Hartree     8.06543     8.21392    10.27854     0.04294     0.58288     0.15982
  E(xc)      -5.84579    -5.83186    -5.63812     0.00413     0.05608     0.01538
  Local     -14.98942   -15.84378   -27.72256    -0.25025    -3.39765    -0.93159
  n-local    -5.07954    -5.12895    -5.81516    -0.01461    -0.19869    -0.05448
  augment     0.25902     0.25584     0.21148    -0.00095    -0.01287    -0.00352
  Kinetic    20.19131    19.74481    13.53660    -0.13236    -1.79713    -0.49274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03189    -0.10526    -1.12399    -0.02169    -0.29498    -0.08087
  in kB      -0.05109    -0.16865    -1.80083    -0.03475    -0.47260    -0.12957
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.046      -0.096      -1.795      -0.015      -0.493      -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
 -----------------------------------------------------------------------------------------------
   0.138E+01 0.505E+01 0.188E+02   -.159E+01 -.581E+01 -.216E+02   0.314E+00 0.114E+01 0.426E+01   0.400E-06 0.380E-05 -.246E-05
   -.138E+01 -.505E+01 -.188E+02   0.159E+01 0.581E+01 0.216E+02   -.314E+00 -.114E+01 -.426E+01   -.400E-06 -.388E-05 0.201E-05
 -----------------------------------------------------------------------------------------------
   -.371E-07 0.123E-06 0.509E-06   0.000E+00 0.000E+00 0.000E+00   -.429E-07 0.150E-07 0.656E-07   0.860E-10 -.752E-07 -.452E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97162      4.89649      4.61467         0.104682      0.381531      1.421163
      5.02838      5.10351      5.38533        -0.104682     -0.381531     -1.421163
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349840 eV

  energy  without entropy=       -6.73349840  energy(sigma->0) =       -6.73349840
 d Force = 0.2777539E-05[-0.229E-03, 0.234E-03]  d Energy = 0.9390474E-06 0.184E-05
 d Force = 0.7964793E-05[ 0.354E-02,-0.352E-02]  d Ewald  = 0.7966130E-05-0.134E-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  =        -6.733498  see above
  kinetic energy EKIN   =         0.026191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.93 K)
  nose potential ES     =        -0.001953
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0093: real time      0.0093
     LOOP+:  cpu time      1.3408: real time      1.3428


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




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


    POTLOK:  cpu time      0.0765: real time      0.0765
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1123: real time      0.1123
    MIXING:  cpu time      0.1236: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4223: real time      0.4223

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4283622E-05  (-0.3651703E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.71526E-05    rms(broyden)= 0.67816E-05
  rms(prec ) = 0.23449E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785311
  -Hartree energ DENC   =       -26.55786482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632492
  PAW double counting   =        20.28245198      -20.32743742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851646
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350226 eV

  energy without entropy =       -6.73350226  energy(sigma->0) =       -6.73350226


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




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


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2639661E-06  (-0.1535422E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785311
  -Hartree energ DENC   =       -26.55787820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632652
  PAW double counting   =        20.28251737      -20.32750297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850477
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350252 eV

  energy without entropy =       -6.73350252  energy(sigma->0) =       -6.73350252


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3946     alpha+bet : -0.0552

 val. band max:      -10.0742523853   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1750675513   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8991848340
 Fermi energy:        -9.9977710482

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1751      0.00000
      3       0.2078      0.00000
      4       0.9303      0.00000
      5       0.9364      0.00000
      6       1.3506      0.00000
      7       1.3569      0.00000
      8       1.3810      0.00000
      9       1.8580      0.00000
     10       2.2429      0.00000
     11       2.2663      0.00000
     12       2.6906      0.00000
     13       2.7028      0.00000
     14       2.7363      0.00000
     15       2.8318      0.00000
     16       2.8522      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002  -0.007  -0.001
 -4.033  -6.864  -0.004  -0.014  -0.001
 -0.002  -0.004  -0.340   0.004   0.000
 -0.007  -0.014   0.004  -0.326   0.001
 -0.001  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.089   0.309   0.024
 -0.406   0.059  -0.013  -0.045  -0.004
  0.089  -0.013   0.003   0.010   0.001
  0.309  -0.045   0.010   0.034   0.003
  0.024  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1334: real time      0.1334
    FORLOC:  cpu time      0.0108: real time      0.0108
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62925    -1.34654    13.82364     0.37804     4.76370     1.30608
  Hartree     8.06722     8.23763    10.25306     0.04927     0.62085     0.17022
  E(xc)      -5.84561    -5.82962    -5.64051     0.00474     0.05974     0.01638
  Local     -14.99966   -15.98018   -27.57592    -0.28719    -3.61896    -0.99223
  n-local    -5.08014    -5.13684    -5.80669    -0.01677    -0.21163    -0.05803
  augment     0.25899     0.25536     0.21204    -0.00108    -0.01370    -0.00375
  Kinetic    20.18597    19.67354    13.61325    -0.15189    -1.91419    -0.52482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03274    -0.11691    -1.11138    -0.02489    -0.31418    -0.08614
  in kB      -0.05245    -0.18730    -1.78063    -0.03987    -0.50338    -0.13801
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.047      -0.115      -1.774      -0.020      -0.525      -0.144

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+01 0.541E+01 0.187E+02   -.171E+01 -.622E+01 -.215E+02   0.336E+00 0.123E+01 0.424E+01   -.696E-06 -.890E-06 -.142E-04
   -.148E+01 -.541E+01 -.187E+02   0.171E+01 0.622E+01 0.215E+02   -.336E+00 -.123E+01 -.424E+01   0.687E-06 0.102E-05 0.147E-04
 -----------------------------------------------------------------------------------------------
   -.127E-06 -.535E-06 -.546E-06   0.000E+00 0.000E+00 0.000E+00   -.461E-07 -.112E-06 -.245E-07   -.966E-08 0.133E-06 0.443E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96960      4.88911      4.61688         0.112126      0.408739      1.412953
      5.03040      5.11089      5.38312        -0.112126     -0.408739     -1.412953
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350252 eV

  energy  without entropy=       -6.73350252  energy(sigma->0) =       -6.73350252
 d Force = 0.3133435E-05[-0.231E-03, 0.237E-03]  d Energy = 0.4119876E-05-0.986E-06
 d Force = 0.8352674E-05[ 0.357E-02,-0.355E-02]  d Ewald  = 0.8354081E-05-0.141E-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  =        -6.733503  see above
  kinetic energy EKIN   =         0.026395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.30 K)
  nose potential ES     =        -0.002151
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0798: real time      0.0798
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.3439: real time      1.3459


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




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


    POTLOK:  cpu time      0.0751: real time      0.0751
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4340: real time      0.4342

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3610351E-05  (-0.5561619E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.16624E-04    rms(broyden)= 0.16480E-04
  rms(prec ) = 0.23654E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784441
  -Hartree energ DENC   =       -26.55800812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634571
  PAW double counting   =        20.28274150      -20.32772841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838739
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350587 eV

  energy without entropy =       -6.73350587  energy(sigma->0) =       -6.73350587


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




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


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1248936E-06  (-0.4232042E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784441
  -Hartree energ DENC   =       -26.55792144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633281
  PAW double counting   =        20.28248891      -20.32747516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350599 eV

  energy without entropy =       -6.73350599  energy(sigma->0) =       -6.73350599


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3904     alpha+bet : -0.0552

 val. band max:      -10.0742309781   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1704580294   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9037729486
 Fermi energy:        -9.9975853865

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1705      0.00000
      3       0.2105      0.00000
      4       0.9317      0.00000
      5       0.9332      0.00000
      6       1.3328      0.00000
      7       1.3788      0.00000
      8       1.3946      0.00000
      9       1.8447      0.00000
     10       2.2707      0.00000
     11       2.2729      0.00000
     12       2.6965      0.00000
     13       2.6996      0.00000
     14       2.7348      0.00000
     15       2.8263      0.00000
     16       2.8800      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002  -0.007  -0.001
 -4.033  -6.864  -0.004  -0.014  -0.001
 -0.002  -0.004  -0.339   0.005   0.000
 -0.007  -0.014   0.005  -0.326   0.001
 -0.001  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.095   0.307   0.026
 -0.406   0.059  -0.014  -0.045  -0.004
  0.095  -0.014   0.003   0.010   0.001
  0.307  -0.045   0.010   0.034   0.003
  0.026  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1283: real time      0.1284
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.61496    -1.15623    13.61903     0.42989     5.04853     1.38412
  Hartree     8.06911     8.26291    10.22586     0.05603     0.65797     0.18039
  E(xc)      -5.84544    -5.82726    -5.64306     0.00539     0.06331     0.01736
  Local     -15.01058   -16.12565   -27.41950    -0.32659    -3.83533    -1.05151
  n-local    -5.08076    -5.14524    -5.79764    -0.01908    -0.22428    -0.06149
  augment     0.25895     0.25483     0.21264    -0.00123    -0.01451    -0.00398
  Kinetic    20.18023    19.59746    13.69500    -0.17272    -2.02863    -0.55617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03371    -0.12943    -1.09793    -0.02830    -0.33295    -0.09128
  in kB      -0.05401    -0.20737    -1.75908    -0.04535    -0.53344    -0.14625
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.049      -0.135      -1.752      -0.026      -0.557      -0.153

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+01 0.577E+01 0.186E+02   -.182E+01 -.664E+01 -.214E+02   0.358E+00 0.131E+01 0.421E+01   0.113E-05 0.336E-05 0.160E-04
   -.158E+01 -.577E+01 -.186E+02   0.182E+01 0.664E+01 0.214E+02   -.358E+00 -.131E+01 -.421E+01   -.119E-05 -.399E-05 -.183E-04
 -----------------------------------------------------------------------------------------------
   0.781E-07 0.812E-06 0.284E-05   0.000E+00 0.000E+00 0.000E+00   -.237E-07 0.834E-07 0.260E-06   -.593E-07 -.628E-06 -.234E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96758      4.88175      4.61926         0.119556      0.435900      1.404131
      5.03242      5.11825      5.38074        -0.119556     -0.435900     -1.404131
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350599 eV

  energy  without entropy=       -6.73350599  energy(sigma->0) =       -6.73350599
 d Force = 0.2899327E-05[-0.233E-03, 0.239E-03]  d Energy = 0.3471279E-05-0.572E-06
 d Force = 0.8693354E-05[ 0.360E-02,-0.358E-02]  d Ewald  = 0.8694821E-05-0.147E-08
 


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


    POTLOK:  cpu time      0.1572: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.026592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.59 K)
  nose potential ES     =        -0.002340
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3383: real time      1.3402


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




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


    POTLOK:  cpu time      0.0778: real time      0.0779
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1182: real time      0.1183
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4363: real time      0.4364

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1438967E-05  (-0.5842518E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.17271E-04    rms(broyden)= 0.17128E-04
  rms(prec ) = 0.46503E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783542
  -Hartree energ DENC   =       -26.55780530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632017
  PAW double counting   =        20.28137528      -20.32636059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855584
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350443 eV

  energy without entropy =       -6.73350443  energy(sigma->0) =       -6.73350443


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




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


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7322762E-06  (-0.1362034E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783542
  -Hartree energ DENC   =       -26.55789839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633329
  PAW double counting   =        20.28153869      -20.32652449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847612
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350516 eV

  energy without entropy =       -6.73350516  energy(sigma->0) =       -6.73350516


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3989     alpha+bet : -0.0552

 val. band max:      -10.0742380577   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1780833359   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8961547218
 Fermi energy:        -9.9976462188

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1781      0.00000
      3       0.2115      0.00000
      4       0.9282      0.00000
      5       0.9309      0.00000
      6       1.3203      0.00000
      7       1.3679      0.00000
      8       1.3883      0.00000
      9       1.8283      0.00000
     10       2.2610      0.00000
     11       2.2672      0.00000
     12       2.6938      0.00000
     13       2.6971      0.00000
     14       2.7306      0.00000
     15       2.8096      0.00000
     16       2.8709      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002  -0.007  -0.001
 -4.033  -6.864  -0.005  -0.014  -0.001
 -0.002  -0.005  -0.339   0.005   0.000
 -0.007  -0.014   0.005  -0.327   0.001
 -0.001  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.101   0.305   0.028
 -0.406   0.059  -0.015  -0.044  -0.004
  0.101  -0.015   0.004   0.011   0.001
  0.305  -0.044   0.011   0.033   0.003
  0.028  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.59979    -0.95429    13.40192     0.48491     5.32628     1.46021
  Hartree     8.07114     8.28976    10.19702     0.06320     0.69417     0.19031
  E(xc)      -5.84525    -5.82474    -5.64577     0.00608     0.06679     0.01831
  Local     -15.02218   -16.28002   -27.25356    -0.36839    -4.04634    -1.10931
  n-local    -5.08143    -5.15416    -5.78806    -0.02152    -0.23661    -0.06487
  augment     0.25890     0.25426     0.21327    -0.00139    -0.01530    -0.00419
  Kinetic    20.17421    19.51681    13.78178    -0.19483    -2.14023    -0.58674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03466    -0.14265    -1.08366    -0.03193    -0.35126    -0.09630
  in kB      -0.05553    -0.22855    -1.73621    -0.05116    -0.56278    -0.15429
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.050      -0.157      -1.728      -0.032      -0.588      -0.161

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.168E+01 0.612E+01 0.184E+02   -.193E+01 -.705E+01 -.212E+02   0.381E+00 0.139E+01 0.418E+01   -.208E-06 -.390E-05 0.138E-04
   -.168E+01 -.612E+01 -.184E+02   0.193E+01 0.705E+01 0.212E+02   -.381E+00 -.139E+01 -.418E+01   0.356E-06 0.456E-05 -.125E-04
 -----------------------------------------------------------------------------------------------
   -.860E-06 -.128E-05 -.159E-05   0.000E+00 0.000E+00 0.000E+00   -.244E-06 -.275E-06 -.158E-06   0.148E-06 0.664E-06 0.125E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96557      4.87441      4.62179         0.126968      0.463007      1.394779
      5.03443      5.12559      5.37821        -0.126969     -0.463007     -1.394779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350516 eV

  energy  without entropy=       -6.73350516  energy(sigma->0) =       -6.73350516
 d Force = 0.2481378E-05[-0.235E-03, 0.240E-03]  d Energy =-0.8315846E-06 0.331E-05
 d Force = 0.8983020E-05[ 0.362E-02,-0.360E-02]  d Ewald  = 0.8994455E-05-0.114E-07
 


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


    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  =        -6.733505  see above
  kinetic energy EKIN   =         0.026777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.73 K)
  nose potential ES     =        -0.002517
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0768: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3488: real time      1.3506


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




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


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1177: real time      0.1177
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4335

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3322348E-06  (-0.5165947E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.12743E-04    rms(broyden)= 0.12538E-04
  rms(prec ) = 0.53215E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782620
  -Hartree energ DENC   =       -26.55793679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634139
  PAW double counting   =        20.28026058      -20.32524644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350476 eV

  energy without entropy =       -6.73350476  energy(sigma->0) =       -6.73350476


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




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


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9394141E-06  (-0.1489624E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782620
  -Hartree energ DENC   =       -26.55791288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633673
  PAW double counting   =        20.28027664      -20.32526244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350570 eV

  energy without entropy =       -6.73350570  energy(sigma->0) =       -6.73350570


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4013     alpha+bet : -0.0552

 val. band max:      -10.0742281880   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1804103039   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8938178841
 Fermi energy:        -9.9976581675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1804      0.00000
      3       0.2113      0.00000
      4       0.9275      0.00000
      5       0.9309      0.00000
      6       1.3180      0.00000
      7       1.3635      0.00000
      8       1.3865      0.00000
      9       1.8237      0.00000
     10       2.2574      0.00000
     11       2.2659      0.00000
     12       2.6915      0.00000
     13       2.6965      0.00000
     14       2.7308      0.00000
     15       2.8061      0.00000
     16       2.8672      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002  -0.007  -0.001
 -4.033  -6.864  -0.005  -0.014  -0.001
 -0.002  -0.005  -0.339   0.005   0.000
 -0.007  -0.014   0.005  -0.327   0.001
 -0.001  -0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.107   0.302   0.029
 -0.406   0.059  -0.016  -0.044  -0.004
  0.107  -0.016   0.004   0.012   0.001
  0.302  -0.044   0.012   0.033   0.003
  0.029  -0.004   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1335: real time      0.1335
    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      0.0158: real time      0.0159
    MIXING:  cpu time      0.1231: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.58377    -0.74098    13.17257     0.54303     5.59633     1.53419
  Hartree     8.07326     8.31809    10.16655     0.07078     0.72936     0.19995
  E(xc)      -5.84506    -5.82209    -5.64863     0.00681     0.07018     0.01924
  Local     -15.03442   -16.44307   -27.07824    -0.41254    -4.25149    -1.16552
  n-local    -5.08213    -5.16358    -5.77792    -0.02410    -0.24860    -0.06816
  augment     0.25886     0.25364     0.21393    -0.00155    -0.01608    -0.00441
  Kinetic    20.16779    19.43158    13.87339    -0.21818    -2.24875    -0.61647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03573    -0.15666    -1.06861    -0.03575    -0.36905    -0.10118
  in kB      -0.05724    -0.25099    -1.71210    -0.05728    -0.59129    -0.16210
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.052      -0.180      -1.702      -0.038      -0.618      -0.169

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E+01 0.648E+01 0.183E+02   -.205E+01 -.746E+01 -.211E+02   0.403E+00 0.147E+01 0.415E+01   -.290E-06 -.506E-05 0.191E-04
   -.178E+01 -.648E+01 -.183E+02   0.205E+01 0.746E+01 0.211E+02   -.403E+00 -.147E+01 -.415E+01   -.262E-06 0.501E-05 -.195E-04
 -----------------------------------------------------------------------------------------------
   0.308E-06 0.293E-06 0.154E-06   0.000E+00 0.000E+00 0.000E+00   0.798E-07 0.142E-06 -.265E-07   -.553E-06 -.483E-07 -.353E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96357      4.86709      4.62449         0.134355      0.490000      1.384787
      5.03643      5.13291      5.37551        -0.134355     -0.489999     -1.384787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350570 eV

  energy  without entropy=       -6.73350570  energy(sigma->0) =       -6.73350570
 d Force = 0.2053468E-05[-0.237E-03, 0.241E-03]  d Energy = 0.5393726E-06 0.151E-05
 d Force = 0.9218343E-05[ 0.365E-02,-0.363E-02]  d Ewald  = 0.9219906E-05-0.156E-08
 


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


    POTLOK:  cpu time      0.1556: 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  =        -6.733506  see above
  kinetic energy EKIN   =         0.026947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.71 K)
  nose potential ES     =        -0.002679
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709210 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3465: real time      1.3491


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




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


    POTLOK:  cpu time      0.0754: real time      0.0756
    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      0.1202: real time      0.1203
    MIXING:  cpu time      0.1232: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4343: real time      0.4348

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2531125E-05  (-0.2335088E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.17809E-04    rms(broyden)= 0.17666E-04
  rms(prec ) = 0.53016E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781679
  -Hartree energ DENC   =       -26.55780516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631793
  PAW double counting   =        20.27927650      -20.32426220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853758
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350729 eV

  energy without entropy =       -6.73350729  energy(sigma->0) =       -6.73350729


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




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


    POTLOK:  cpu time      0.0554: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7590622E-06  (-0.2894854E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781679
  -Hartree energ DENC   =       -26.55783612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632226
  PAW double counting   =        20.27912226      -20.32410798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851169
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350805 eV

  energy without entropy =       -6.73350805  energy(sigma->0) =       -6.73350805


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4013     alpha+bet : -0.0552

 val. band max:      -10.0742558471   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1818154662   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8924403810
 Fermi energy:        -9.9978255869

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1818      0.00000
      3       0.2060      0.00000
      4       0.9283      0.00000
      5       0.9359      0.00000
      6       1.3383      0.00000
      7       1.3524      0.00000
      8       1.3766      0.00000
      9       1.8526      0.00000
     10       2.2345      0.00000
     11       2.2524      0.00000
     12       2.6854      0.00000
     13       2.6985      0.00000
     14       2.7346      0.00000
     15       2.8223      0.00000
     16       2.8435      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.005  -0.014  -0.001
 -0.003  -0.005  -0.339   0.005   0.001
 -0.007  -0.014   0.005  -0.327   0.001
 -0.001  -0.001   0.001   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.113   0.300   0.031
 -0.406   0.059  -0.016  -0.044  -0.005
  0.113  -0.016   0.005   0.012   0.001
  0.300  -0.044   0.012   0.032   0.003
  0.031  -0.005   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1428: real time      0.1431
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1153: real time      0.1154
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -2.56692    -0.51660    12.93134     0.60416     5.85809     1.60589
  Hartree     8.07550     8.34789    10.13452     0.07875     0.76349     0.20930
  E(xc)      -5.84483    -5.81927    -5.65163     0.00758     0.07347     0.02014
  Local     -15.04730   -16.61457   -26.89387    -0.45898    -4.45036    -1.21999
  n-local    -5.08288    -5.17349    -5.76727    -0.02681    -0.26023    -0.07134
  augment     0.25882     0.25298     0.21464    -0.00173    -0.01683    -0.00462
  Kinetic    20.16108    19.34200    13.96972    -0.24275    -2.35396    -0.64529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03678    -0.17131    -1.05281    -0.03979    -0.38634    -0.10591
  in kB      -0.05893    -0.27446    -1.68679    -0.06375    -0.61898    -0.16969
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.054      -0.204      -1.676      -0.044      -0.647      -0.177

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+01 0.684E+01 0.182E+02   -.216E+01 -.787E+01 -.209E+02   0.425E+00 0.155E+01 0.412E+01   0.923E-07 0.218E-05 -.298E-04
   -.187E+01 -.684E+01 -.182E+02   0.216E+01 0.787E+01 0.209E+02   -.425E+00 -.155E+01 -.412E+01   0.197E-05 -.973E-06 0.315E-04
 -----------------------------------------------------------------------------------------------
   -.189E-05 -.934E-06 -.241E-05   0.000E+00 0.000E+00 0.000E+00   -.628E-06 -.554E-07 -.314E-06   0.206E-05 0.121E-05 0.164E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96157      4.85981      4.62735         0.141714      0.516896      1.374209
      5.03843      5.14019      5.37265        -0.141715     -0.516896     -1.374210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350805 eV

  energy  without entropy=       -6.73350805  energy(sigma->0) =       -6.73350805
 d Force = 0.1454163E-05[-0.239E-03, 0.242E-03]  d Energy = 0.2350773E-05-0.897E-06
 d Force = 0.9396335E-05[ 0.367E-02,-0.365E-02]  d Ewald  = 0.9407828E-05-0.115E-07
 


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


    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  =        -6.733508  see above
  kinetic energy EKIN   =         0.027099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.47 K)
  nose potential ES     =        -0.002823
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 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=-1.008
    WAVPRE:  cpu time      0.0798: real time      0.0798
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      1.3590: real time      1.3618


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




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


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1191: real time      0.1193
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4333: real time      0.4336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1304873E-05  (-0.6125793E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.36341E-04    rms(broyden)= 0.36276E-04
  rms(prec ) = 0.77050E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780728
  -Hartree energ DENC   =       -26.55823949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638779
  PAW double counting   =        20.27659191      -20.32157856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14816134
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350599 eV

  energy without entropy =       -6.73350599  energy(sigma->0) =       -6.73350599


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




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


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0659: 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      0.1200: real time      0.1200
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4139: real time      0.4141

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1147616E-05  (-0.1713680E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.26066E-04    rms(broyden)= 0.26060E-04
  rms(prec ) = 0.64510E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0527
  3.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780728
  -Hartree energ DENC   =       -26.55810970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636667
  PAW double counting   =        20.27682494      -20.32181116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827159
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350714 eV

  energy without entropy =       -6.73350714  energy(sigma->0) =       -6.73350714


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0512: real time      0.0512
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1109: real time      0.1109
    MIXING:  cpu time      0.1347: real time      0.1348
    --------------------------------------------
      LOOP:  cpu time      0.4219: real time      0.4221

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3838415E-05  (-0.5745996E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.19649E-04    rms(broyden)= 0.19647E-04
  rms(prec ) = 0.36441E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7221
  0.6990  2.7453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780728
  -Hartree energ DENC   =       -26.55771011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630246
  PAW double counting   =        20.27749803      -20.32248292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861214
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351097 eV

  energy without entropy =       -6.73351097  energy(sigma->0) =       -6.73351097


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    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
    --------------------------------------------
      LOOP:  cpu time      0.1797: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1521560E-06  (-0.7382539E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780728
  -Hartree energ DENC   =       -26.55780077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631627
  PAW double counting   =        20.27744064      -20.32242598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853499
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351113 eV

  energy without entropy =       -6.73351113  energy(sigma->0) =       -6.73351113


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3961     alpha+bet : -0.0552

 val. band max:      -10.0742674946   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1768396931   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8974278015
 Fermi energy:        -9.9977954359

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1768      0.00000
      3       0.2072      0.00000
      4       0.9299      0.00000
      5       0.9360      0.00000
      6       1.3430      0.00000
      7       1.3614      0.00000
      8       1.3813      0.00000
      9       1.8582      0.00000
     10       2.2421      0.00000
     11       2.2579      0.00000
     12       2.6906      0.00000
     13       2.6995      0.00000
     14       2.7349      0.00000
     15       2.8324      0.00000
     16       2.8506      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.006  -0.014  -0.002
 -0.003  -0.006  -0.339   0.005   0.001
 -0.007  -0.014   0.005  -0.327   0.001
 -0.001  -0.002   0.001   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.119   0.298   0.033
 -0.406   0.059  -0.017  -0.043  -0.005
  0.119  -0.017   0.005   0.013   0.001
  0.298  -0.043   0.013   0.032   0.003
  0.033  -0.005   0.001   0.003   0.000


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


    CHARGE:  cpu time      0.1268: real time      0.1268
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1259: real time      0.1259
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54927    -0.28153    12.67861     0.66820     6.11095     1.67515
  Hartree     8.07786     8.37913    10.10095     0.08709     0.79644     0.21832
  E(xc)      -5.84460    -5.81633    -5.65478     0.00838     0.07664     0.02101
  Local     -15.06079   -16.79425   -26.70070    -0.50763    -4.64246    -1.27261
  n-local    -5.08366    -5.18387    -5.75611    -0.02966    -0.27146    -0.07442
  augment     0.25877     0.25229     0.21537    -0.00192    -0.01756    -0.00481
  Kinetic    20.15405    19.24811    14.07070    -0.26848    -2.45556    -0.67311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03790    -0.18671    -1.03621    -0.04401    -0.40300    -0.11047
  in kB      -0.06073    -0.29914    -1.66020    -0.07052    -0.64568    -0.17699
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.055      -0.229      -1.648      -0.051      -0.675      -0.185

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+01 0.719E+01 0.180E+02   -.227E+01 -.828E+01 -.207E+02   0.447E+00 0.163E+01 0.409E+01   -.144E-05 -.620E-05 -.349E-04
   -.197E+01 -.719E+01 -.180E+02   0.227E+01 0.828E+01 0.207E+02   -.447E+00 -.163E+01 -.409E+01   0.399E-05 0.742E-05 0.370E-04
 -----------------------------------------------------------------------------------------------
   -.219E-05 -.151E-05 -.291E-05   0.000E+00 0.000E+00 0.000E+00   -.726E-06 -.220E-06 -.213E-06   0.255E-05 0.122E-05 0.214E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95959      4.85257      4.63037         0.149021      0.543611      1.363043
      5.04041      5.14743      5.36963        -0.149022     -0.543611     -1.363044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351113 eV

  energy  without entropy=       -6.73351113  energy(sigma->0) =       -6.73351113
 d Force = 0.1008779E-05[-0.241E-03, 0.243E-03]  d Energy = 0.3074252E-05-0.207E-05
 d Force = 0.9514402E-05[ 0.369E-02,-0.367E-02]  d Ewald  = 0.9516007E-05-0.161E-08
 


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


    POTLOK:  cpu time      0.1573: real time      0.1574


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733511  see above
  kinetic energy EKIN   =         0.027229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.98 K)
  nose potential ES     =        -0.002946
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      2.1883: real time      2.1907


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1129
    MIXING:  cpu time      0.1223: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4210: real time      0.4214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4879562E-05  (-0.1149829E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.26237E-04    rms(broyden)= 0.26156E-04
  rms(prec ) = 0.73179E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779770
  -Hartree energ DENC   =       -26.55778002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632067
  PAW double counting   =        20.27665855      -20.32164542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854401
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350609 eV

  energy without entropy =       -6.73350609  energy(sigma->0) =       -6.73350609


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1128
    MIXING:  cpu time      0.1245: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4169: real time      0.4176

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1301492E-05  (-0.9264269E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.18555E-04    rms(broyden)= 0.18550E-04
  rms(prec ) = 0.62304E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4627
  2.4627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779770
  -Hartree energ DENC   =       -26.55782212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632620
  PAW double counting   =        20.27631219      -20.32129872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850907
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350740 eV

  energy without entropy =       -6.73350740  energy(sigma->0) =       -6.73350740


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1188: real time      0.1189
    MIXING:  cpu time      0.1262: real time      0.1262
    --------------------------------------------
      LOOP:  cpu time      0.4193: real time      0.4194

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4503003E-05  (-0.5512142E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.98230E-05    rms(broyden)= 0.98227E-05
  rms(prec ) = 0.31280E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3210
  1.2909  3.3512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779770
  -Hartree energ DENC   =       -26.55792529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633889
  PAW double counting   =        20.27533914      -20.32032460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842417
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351190 eV

  energy without entropy =       -6.73351190  energy(sigma->0) =       -6.73351190


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0672: real time      0.0678
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1233: real time      0.1233
    MIXING:  cpu time      0.1263: real time      0.1263
    --------------------------------------------
      LOOP:  cpu time      0.4236: real time      0.4243

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2397916E-05  (-0.5585946E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.90708E-05    rms(broyden)= 0.90708E-05
  rms(prec ) = 0.13193E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5467
  6.8480  1.0023  2.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779770
  -Hartree energ DENC   =       -26.55792889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633629
  PAW double counting   =        20.27530618      -20.32029151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842049
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351430 eV

  energy without entropy =       -6.73351430  energy(sigma->0) =       -6.73351430


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0572
    SETDIJ:  cpu time      0.0689: real time      0.0690
     EDDAV:  cpu time      0.0510: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1773: real time      0.1774

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3063470E-06  (-0.1332054E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779770
  -Hartree energ DENC   =       -26.55788244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632785
  PAW double counting   =        20.27577237      -20.32075818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845833
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351460 eV

  energy without entropy =       -6.73351460  energy(sigma->0) =       -6.73351460


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3855     alpha+bet : -0.0552

 val. band max:      -10.0742291636   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670840520   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9071451116
 Fermi energy:        -9.9976437911

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1671      0.00000
      3       0.2082      0.00000
      4       0.9329      0.00000
      5       0.9379      0.00000
      6       1.3540      0.00000
      7       1.3743      0.00000
      8       1.3949      0.00000
      9       1.8596      0.00000
     10       2.2698      0.00000
     11       2.2761      0.00000
     12       2.6908      0.00000
     13       2.7034      0.00000
     14       2.7407      0.00000
     15       2.8518      0.00000
     16       2.8698      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.006  -0.014  -0.002
 -0.003  -0.006  -0.338   0.006   0.001
 -0.007  -0.014   0.006  -0.327   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.125   0.295   0.034
 -0.406   0.059  -0.018  -0.043  -0.005
  0.125  -0.018   0.006   0.013   0.002
  0.295  -0.043   0.013   0.031   0.004
  0.034  -0.005   0.002   0.004   0.000


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


    CHARGE:  cpu time      0.1497: real time      0.1497
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0200: real time      0.0200
    STRESS:  cpu time      0.1158: real time      0.1158
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1270: real time      0.1270
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.53085    -0.03618    12.41483     0.73504     6.35432     1.74181
  Hartree     8.08029     8.41172    10.06588     0.09580     0.82815     0.22701
  E(xc)      -5.84439    -5.81329    -5.65807     0.00922     0.07968     0.02184
  Local     -15.07486   -16.98178   -26.49903    -0.55841    -4.82733    -1.32325
  n-local    -5.08446    -5.19469    -5.74445    -0.03263    -0.28227    -0.07738
  augment     0.25873     0.25159     0.21612    -0.00211    -0.01825    -0.00499
  Kinetic    20.14665    19.15004    14.17606    -0.29533    -2.55333    -0.69989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03916    -0.20286    -1.01892    -0.04842    -0.41902    -0.11485
  in kB      -0.06274    -0.32502    -1.63248    -0.07758    -0.67135    -0.18401
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.058      -0.256      -1.619      -0.059      -0.702      -0.192

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.207E+01 0.754E+01 0.179E+02   -.238E+01 -.868E+01 -.206E+02   0.469E+00 0.171E+01 0.405E+01   -.445E-06 -.262E-05 -.173E-05
   -.207E+01 -.754E+01 -.179E+02   0.238E+01 0.868E+01 0.206E+02   -.469E+00 -.171E+01 -.405E+01   0.923E-06 0.259E-05 0.110E-05
 -----------------------------------------------------------------------------------------------
   -.115E-06 0.277E-06 0.794E-06   0.000E+00 0.000E+00 0.000E+00   0.118E-07 0.240E-07 0.105E-06   0.478E-06 -.329E-07 -.628E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95761      4.84536      4.63354         0.156275      0.570097      1.351258
      5.04239      5.15464      5.36646        -0.156275     -0.570096     -1.351258
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351460 eV

  energy  without entropy=       -6.73351460  energy(sigma->0) =       -6.73351460
 d Force = 0.1233972E-05[-0.241E-03, 0.244E-03]  d Energy = 0.3477040E-05-0.224E-05
 d Force = 0.9570801E-05[ 0.370E-02,-0.369E-02]  d Ewald  = 0.9572414E-05-0.161E-08
 


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


    POTLOK:  cpu time      0.1594: real time      0.1594


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733515  see above
  kinetic energy EKIN   =         0.027336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.22 K)
  nose potential ES     =        -0.003046
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      2.6372: real time      2.6410


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0679: real time      0.0679
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1118: real time      0.1118
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4287: real time      0.4288

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1150242E-05  (-0.6253392E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.17089E-04    rms(broyden)= 0.16935E-04
  rms(prec ) = 0.25414E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778814
  -Hartree energ DENC   =       -26.55779271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631587
  PAW double counting   =        20.27365151      -20.31863576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852892
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351545 eV

  energy without entropy =       -6.73351545  energy(sigma->0) =       -6.73351545


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1682192E-06  (-0.3801155E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778814
  -Hartree energ DENC   =       -26.55783088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632114
  PAW double counting   =        20.27387196      -20.31885684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849556
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351562 eV

  energy without entropy =       -6.73351562  energy(sigma->0) =       -6.73351562


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3927     alpha+bet : -0.0552

 val. band max:      -10.0742477804   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734408637   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9008069167
 Fermi energy:        -9.9977412618

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1734      0.00000
      3       0.2070      0.00000
      4       0.9309      0.00000
      5       0.9376      0.00000
      6       1.3493      0.00000
      7       1.3640      0.00000
      8       1.3852      0.00000
      9       1.8567      0.00000
     10       2.2513      0.00000
     11       2.2643      0.00000
     12       2.6866      0.00000
     13       2.7020      0.00000
     14       2.7386      0.00000
     15       2.8375      0.00000
     16       2.8564      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.006  -0.014  -0.002
 -0.003  -0.006  -0.338   0.006   0.001
 -0.007  -0.014   0.006  -0.328   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.130   0.293   0.036
 -0.406   0.059  -0.019  -0.043  -0.005
  0.130  -0.019   0.006   0.014   0.002
  0.293  -0.043   0.014   0.031   0.004
  0.036  -0.005   0.002   0.004   0.000


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


    CHARGE:  cpu time      0.1380: real time      0.1381
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0164: real time      0.0163
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.51170     0.21900    12.14048     0.80455     6.58763     1.80572
  Hartree     8.08284     8.44562    10.02945     0.10486     0.85856     0.23534
  E(xc)      -5.84414    -5.81010    -5.66148     0.01009     0.08260     0.02264
  Local     -15.08951   -17.17684   -26.28935    -0.61122    -5.00457    -1.37180
  n-local    -5.08531    -5.20596    -5.73234    -0.03572    -0.29263    -0.08022
  augment     0.25868     0.25086     0.21689    -0.00231    -0.01892    -0.00518
  Kinetic    20.13902    19.04813    14.28566    -0.32326    -2.64707    -0.72557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04037    -0.21954    -1.00094    -0.05300    -0.43439    -0.11906
  in kB      -0.06469    -0.35174    -1.60368    -0.08491    -0.69597    -0.19075
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.060      -0.284      -1.589      -0.066      -0.728      -0.199

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+01 0.789E+01 0.177E+02   -.249E+01 -.908E+01 -.204E+02   0.490E+00 0.179E+01 0.401E+01   -.420E-05 -.136E-04 -.243E-04
   -.216E+01 -.789E+01 -.177E+02   0.249E+01 0.908E+01 0.204E+02   -.490E+00 -.179E+01 -.401E+01   0.423E-05 0.148E-04 0.285E-04
 -----------------------------------------------------------------------------------------------
   -.245E-06 -.179E-05 -.547E-05   0.000E+00 0.000E+00 0.000E+00   0.703E-07 -.563E-07 -.524E-06   0.340E-07 0.127E-05 0.426E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95565      4.83822      4.63688         0.163489      0.596398      1.338961
      5.04435      5.16178      5.36312        -0.163489     -0.596398     -1.338962
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351562 eV

  energy  without entropy=       -6.73351562  energy(sigma->0) =       -6.73351562
 d Force = 0.1937160E-05[-0.241E-03, 0.245E-03]  d Energy = 0.1012115E-05 0.925E-06
 d Force = 0.9564311E-05[ 0.372E-02,-0.370E-02]  d Ewald  = 0.9565910E-05-0.160E-08
 


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


    POTLOK:  cpu time      0.1565: real time      0.1565


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733516  see above
  kinetic energy EKIN   =         0.027419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.18 K)
  nose potential ES     =        -0.003122
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3426: real time      1.3445


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1157
    MIXING:  cpu time      0.1240: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      0.4324: real time      0.4326

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1300568E-05  (-0.6872613E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.19146E-04    rms(broyden)= 0.18974E-04
  rms(prec ) = 0.34134E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777864
  -Hartree energ DENC   =       -26.55809232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636038
  PAW double counting   =        20.27350888      -20.31849673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14826203
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351675 eV

  energy without entropy =       -6.73351675  energy(sigma->0) =       -6.73351675


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0580
    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      0.1669: real time      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3240550E-06  (-0.3289760E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777864
  -Hartree energ DENC   =       -26.55800464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634745
  PAW double counting   =        20.27322149      -20.31820843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351707 eV

  energy without entropy =       -6.73351707  energy(sigma->0) =       -6.73351707


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3948     alpha+bet : -0.0552

 val. band max:      -10.0741690051   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1754966375   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8986723676
 Fermi energy:        -9.9976906863

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1755      0.00000
      3       0.2071      0.00000
      4       0.9306      0.00000
      5       0.9371      0.00000
      6       1.3462      0.00000
      7       1.3613      0.00000
      8       1.3829      0.00000
      9       1.8570      0.00000
     10       2.2460      0.00000
     11       2.2604      0.00000
     12       2.6891      0.00000
     13       2.7009      0.00000
     14       2.7368      0.00000
     15       2.8339      0.00000
     16       2.8517      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.006  -0.013  -0.002
 -0.003  -0.006  -0.338   0.006   0.001
 -0.007  -0.013   0.006  -0.328   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.136   0.290   0.037
 -0.406   0.059  -0.020  -0.042  -0.005
  0.136  -0.020   0.007   0.014   0.002
  0.290  -0.042   0.014   0.030   0.004
  0.037  -0.005   0.002   0.004   0.000


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


    CHARGE:  cpu time      0.1391: real time      0.1391
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1234: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.49184     0.48350    11.85611     0.87660     6.81034     1.86671
  Hartree     8.08546     8.48074     9.99164     0.11426     0.88759     0.24329
  E(xc)      -5.84393    -5.80684    -5.66506     0.01099     0.08540     0.02341
  Local     -15.10468   -17.37900   -26.07193    -0.66596    -5.17375    -1.41813
  n-local    -5.08618    -5.21762    -5.71976    -0.03892    -0.30251    -0.08292
  augment     0.25863     0.25012     0.21768    -0.00251    -0.01956    -0.00535
  Kinetic    20.13101    18.94240    14.39921    -0.35221    -2.73657    -0.75008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04178    -0.23695    -0.98237    -0.05775    -0.44906    -0.12308
  in kB      -0.06694    -0.37963    -1.57392    -0.09252    -0.71947    -0.19719
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.062      -0.313      -1.558      -0.074      -0.752      -0.206

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.226E+01 0.823E+01 0.175E+02   -.260E+01 -.948E+01 -.202E+02   0.512E+00 0.187E+01 0.398E+01   0.447E-05 0.194E-04 0.218E-04
   -.226E+01 -.823E+01 -.175E+02   0.260E+01 0.948E+01 0.202E+02   -.512E+00 -.187E+01 -.398E+01   -.533E-05 -.222E-04 -.297E-04
 -----------------------------------------------------------------------------------------------
   0.133E-05 0.408E-05 0.104E-04   0.000E+00 0.000E+00 0.000E+00   0.131E-06 0.266E-06 0.101E-05   -.862E-06 -.277E-05 -.793E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95371      4.83112      4.64036         0.170657      0.622511      1.326072
      5.04629      5.16888      5.35964        -0.170656     -0.622509     -1.326069
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351707 eV

  energy  without entropy=       -6.73351707  energy(sigma->0) =       -6.73351707
 d Force = 0.2497623E-05[-0.242E-03, 0.247E-03]  d Energy = 0.1456404E-05 0.104E-05
 d Force = 0.9494413E-05[ 0.373E-02,-0.371E-02]  d Ewald  = 0.9495989E-05-0.158E-08
 


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


    POTLOK:  cpu time      0.1584: real time      0.1584


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733517  see above
  kinetic energy EKIN   =         0.027475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.83 K)
  nose potential ES     =        -0.003172
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0760: real time      0.0760
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3519: real time      1.3538


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1220: real time      0.1220
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4389: real time      0.4390

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3111335E-05  (-0.7785917E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.25913E-04    rms(broyden)= 0.25822E-04
  rms(prec ) = 0.38193E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776928
  -Hartree energ DENC   =       -26.55762981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629376
  PAW double counting   =        20.27088745      -20.31587051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865646
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351986 eV

  energy without entropy =       -6.73351986  energy(sigma->0) =       -6.73351986


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0434: real time      0.0434
       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) :-0.2707524E-06  (-0.4618386E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776928
  -Hartree energ DENC   =       -26.55775019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631093
  PAW double counting   =        20.27128820      -20.31627252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855225
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352013 eV

  energy without entropy =       -6.73352013  energy(sigma->0) =       -6.73352013


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3934     alpha+bet : -0.0552

 val. band max:      -10.0742761235   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1741070492   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9001690742
 Fermi energy:        -9.9977838620

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1741      0.00000
      3       0.2074      0.00000
      4       0.9310      0.00000
      5       0.9367      0.00000
      6       1.3480      0.00000
      7       1.3634      0.00000
      8       1.3839      0.00000
      9       1.8612      0.00000
     10       2.2464      0.00000
     11       2.2616      0.00000
     12       2.6919      0.00000
     13       2.7016      0.00000
     14       2.7351      0.00000
     15       2.8365      0.00000
     16       2.8540      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.007  -0.013  -0.002
 -0.003  -0.007  -0.338   0.006   0.001
 -0.007  -0.013   0.006  -0.328   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.142   0.287   0.039
 -0.406   0.059  -0.021  -0.042  -0.006
  0.142  -0.021   0.007   0.015   0.002
  0.287  -0.042   0.015   0.029   0.004
  0.039  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1381: real time      0.1382
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1220: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.47132     0.75679    11.56230     0.95105     7.02192     1.92466
  Hartree     8.08822     8.51708     9.95265     0.12396     0.91516     0.25084
  E(xc)      -5.84362    -5.80339    -5.66868     0.01192     0.08805     0.02413
  Local     -15.12038   -17.58792   -25.84741    -0.72251    -5.33451    -1.46216
  n-local    -5.08710    -5.22970    -5.70681    -0.04223    -0.31191    -0.08550
  augment     0.25857     0.24937     0.21849    -0.00273    -0.02017    -0.00553
  Kinetic    20.12292    18.83332    14.51665    -0.38213    -2.82159    -0.77336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04297    -0.25470    -0.96305    -0.06267    -0.46304    -0.12691
  in kB      -0.06885    -0.40808    -1.54298    -0.10040    -0.74188    -0.20333
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.064      -0.342      -1.525      -0.082      -0.776      -0.213

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.235E+01 0.858E+01 0.174E+02   -.271E+01 -.987E+01 -.200E+02   0.533E+00 0.194E+01 0.394E+01   -.467E-05 -.147E-04 -.420E-04
   -.235E+01 -.858E+01 -.174E+02   0.271E+01 0.987E+01 0.200E+02   -.533E+00 -.194E+01 -.394E+01   0.623E-05 0.200E-04 0.558E-04
 -----------------------------------------------------------------------------------------------
   -.245E-05 -.801E-05 -.190E-04   0.000E+00 0.000E+00 0.000E+00   -.186E-06 -.514E-06 -.185E-05   0.156E-05 0.530E-05 0.138E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95179      4.82410      4.64400         0.177778      0.648443      1.312740
      5.04821      5.17590      5.35600        -0.177779     -0.648447     -1.312747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003     -0.000007


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352013 eV

  energy  without entropy=       -6.73352013  energy(sigma->0) =       -6.73352013
 d Force = 0.2732716E-05[-0.242E-03, 0.247E-03]  d Energy = 0.3058032E-05-0.325E-06
 d Force = 0.9361213E-05[ 0.373E-02,-0.371E-02]  d Ewald  = 0.9362751E-05-0.154E-08
 


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


    POTLOK:  cpu time      0.1572: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733520  see above
  kinetic energy EKIN   =         0.027502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.15 K)
  nose potential ES     =        -0.003196
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.002
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0014: real time      0.0015
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3524: real time      1.3542


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0787
    SETDIJ:  cpu time      0.0700: real time      0.0701
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4518: real time      0.4520

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4071450E-05  (-0.9091720E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.19571E-04    rms(broyden)= 0.19426E-04
  rms(prec ) = 0.24306E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776011
  -Hartree energ DENC   =       -26.55813049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636593
  PAW double counting   =        20.27159875      -20.31658705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14821760
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352393 eV

  energy without entropy =       -6.73352393  energy(sigma->0) =       -6.73352393


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0661
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1750: real time      0.1751

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4580428E-07  (-0.6365468E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776011
  -Hartree energ DENC   =       -26.55803623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635222
  PAW double counting   =        20.27128360      -20.31627088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352398 eV

  energy without entropy =       -6.73352398  energy(sigma->0) =       -6.73352398


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.0741496178   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686504791   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9054991386
 Fermi energy:        -9.9976017972

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1687      0.00000
      3       0.2081      0.00000
      4       0.9325      0.00000
      5       0.9372      0.00000
      6       1.3560      0.00000
      7       1.3717      0.00000
      8       1.3875      0.00000
      9       1.8675      0.00000
     10       2.2554      0.00000
     11       2.2698      0.00000
     12       2.6941      0.00000
     13       2.7031      0.00000
     14       2.7361      0.00000
     15       2.8497      0.00000
     16       2.8635      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003  -0.007  -0.001
 -4.033  -6.864  -0.007  -0.013  -0.002
 -0.003  -0.007  -0.338   0.006   0.001
 -0.007  -0.013   0.006  -0.328   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.147   0.284   0.040
 -0.406   0.059  -0.021  -0.041  -0.006
  0.147  -0.021   0.008   0.015   0.002
  0.284  -0.041   0.015   0.029   0.004
  0.040  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1569: real time      0.1570
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1215: 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      -2.45019     1.03828    11.25967     1.02772     7.22192     1.97943
  Hartree     8.09099     8.55444     9.91240     0.13395     0.94122     0.25798
  E(xc)      -5.84341    -5.79993    -5.67250     0.01289     0.09056     0.02482
  Local     -15.13651   -17.80305   -25.61601    -0.78076    -5.48641    -1.50376
  n-local    -5.08802    -5.24211    -5.69341    -0.04563    -0.32079    -0.08793
  augment     0.25852     0.24857     0.21933    -0.00295    -0.02075    -0.00569
  Kinetic    20.11435    18.72075    14.63747    -0.41293    -2.90194    -0.79536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04452    -0.27329    -0.94330    -0.06772    -0.47618    -0.13051
  in kB      -0.07134    -0.43786    -1.51134    -0.10850    -0.76293    -0.20910
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.067      -0.374      -1.492      -0.091      -0.798      -0.219

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+01 0.892E+01 0.172E+02   -.281E+01 -.103E+02 -.198E+02   0.554E+00 0.202E+01 0.389E+01   0.455E-05 0.179E-04 0.314E-04
   -.244E+01 -.892E+01 -.172E+02   0.281E+01 0.103E+02 0.198E+02   -.554E+00 -.202E+01 -.389E+01   -.702E-05 -.255E-04 -.495E-04
 -----------------------------------------------------------------------------------------------
   0.336E-05 0.114E-04 0.254E-04   0.000E+00 0.000E+00 0.000E+00   0.277E-06 0.812E-06 0.248E-05   -.247E-05 -.756E-05 -.181E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94988      4.81714      4.64779         0.184820      0.674101      1.298733
      5.05012      5.18286      5.35221        -0.184819     -0.674097     -1.298723
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005      0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352398 eV

  energy  without entropy=       -6.73352398  energy(sigma->0) =       -6.73352398
 d Force = 0.2600605E-05[-0.242E-03, 0.248E-03]  d Energy = 0.3846502E-05-0.125E-05
 d Force = 0.9165663E-05[ 0.373E-02,-0.372E-02]  d Ewald  = 0.9167146E-05-0.148E-08
 


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


    POTLOK:  cpu time      0.1567: real time      0.1567


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733524  see above
  kinetic energy EKIN   =         0.027501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.13 K)
  nose potential ES     =        -0.003192
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 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      0.0761: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3932: real time      1.3950


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1205: real time      0.1205
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4306: real time      0.4307

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7950709E-06  (-0.1084252E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.23377E-04    rms(broyden)= 0.23267E-04
  rms(prec ) = 0.33513E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775120
  -Hartree energ DENC   =       -26.55759467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629023
  PAW double counting   =        20.26943437      -20.31441743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14867485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352473 eV

  energy without entropy =       -6.73352473  energy(sigma->0) =       -6.73352473


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2238456E-06  (-0.1908820E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775120
  -Hartree energ DENC   =       -26.55770469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630587
  PAW double counting   =        20.26979352      -20.31477776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857952
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352495 eV

  energy without entropy =       -6.73352495  energy(sigma->0) =       -6.73352495


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3931     alpha+bet : -0.0552

 val. band max:      -10.0742897617   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1729590022   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9013307595
 Fermi energy:        -9.9976870978

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1730      0.00000
      3       0.2085      0.00000
      4       0.9311      0.00000
      5       0.9378      0.00000
      6       1.3361      0.00000
      7       1.3702      0.00000
      8       1.3903      0.00000
      9       1.8410      0.00000
     10       2.2635      0.00000
     11       2.2681      0.00000
     12       2.6882      0.00000
     13       2.7015      0.00000
     14       2.7390      0.00000
     15       2.8264      0.00000
     16       2.8726      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.007  -0.013  -0.002
 -0.004  -0.007  -0.337   0.007   0.001
 -0.006  -0.013   0.007  -0.329   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.153   0.281   0.042
 -0.406   0.059  -0.022  -0.041  -0.006
  0.153  -0.022   0.008   0.015   0.002
  0.281  -0.041   0.015   0.028   0.004
  0.042  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1451: real time      0.1452
    FORLOC:  cpu time      0.0114: real time      0.0114
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1137: real time      0.1137
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42850     1.32735    10.94889     1.10645     7.40988     2.03089
  Hartree     8.09391     8.59289     9.87115     0.14421     0.96573     0.26469
  E(xc)      -5.84308    -5.79627    -5.67632     0.01387     0.09292     0.02547
  Local     -15.15312   -18.02405   -25.37852    -0.84058    -5.62923    -1.54286
  n-local    -5.08900    -5.25489    -5.67972    -0.04913    -0.32914    -0.09021
  augment     0.25846     0.24774     0.22021    -0.00318    -0.02129    -0.00584
  Kinetic    20.10581    18.60538    14.76174    -0.44457    -2.97748    -0.81605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04577    -0.29210    -0.92282    -0.07293    -0.48862    -0.13391
  in kB      -0.07333    -0.46799    -1.47853    -0.11684    -0.78285    -0.21455
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.069      -0.405      -1.458      -0.100      -0.819      -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
 -----------------------------------------------------------------------------------------------
   0.254E+01 0.925E+01 0.170E+02   -.292E+01 -.107E+02 -.195E+02   0.575E+00 0.210E+01 0.385E+01   -.519E-05 -.215E-04 -.270E-04
   -.254E+01 -.925E+01 -.170E+02   0.292E+01 0.107E+02 0.195E+02   -.575E+00 -.210E+01 -.385E+01   0.919E-05 0.352E-04 0.572E-04
 -----------------------------------------------------------------------------------------------
   -.597E-05 -.199E-04 -.409E-04   0.000E+00 0.000E+00 0.000E+00   -.557E-06 -.147E-05 -.390E-05   0.401E-05 0.138E-04 0.301E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94800      4.81026      4.65172         0.191786      0.699544      1.284317
      5.05200      5.18974      5.34828        -0.191789     -0.699552     -1.284332
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000008     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352495 eV

  energy  without entropy=       -6.73352495  energy(sigma->0) =       -6.73352495
 d Force = 0.2070585E-05[-0.243E-03, 0.247E-03]  d Energy = 0.9731123E-06 0.110E-05
 d Force = 0.8909417E-05[ 0.373E-02,-0.371E-02]  d Ewald  = 0.8910836E-05-0.142E-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  =        -6.733525  see above
  kinetic energy EKIN   =         0.027470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =        -0.003161
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0741: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3491: real time      1.3511


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0775
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1426: real time      0.1426
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4540: real time      0.4541

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4405782E-06  (-0.9731386E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.33989E-04    rms(broyden)= 0.33910E-04
  rms(prec ) = 0.49561E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774260
  -Hartree energ DENC   =       -26.55826052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638877
  PAW double counting   =        20.27112015      -20.31610983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14809277
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352517 eV

  energy without entropy =       -6.73352517  energy(sigma->0) =       -6.73352517


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3905438E-06  (-0.6675808E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774260
  -Hartree energ DENC   =       -26.55809958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636482
  PAW double counting   =        20.27059901      -20.31558700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823184
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352556 eV

  energy without entropy =       -6.73352556  energy(sigma->0) =       -6.73352556


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3959     alpha+bet : -0.0552

 val. band max:      -10.0741159179   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1756315590   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8984843589
 Fermi energy:        -9.9975351793

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1756      0.00000
      3       0.2086      0.00000
      4       0.9300      0.00000
      5       0.9369      0.00000
      6       1.3328      0.00000
      7       1.3655      0.00000
      8       1.3885      0.00000
      9       1.8364      0.00000
     10       2.2606      0.00000
     11       2.2656      0.00000
     12       2.6866      0.00000
     13       2.7011      0.00000
     14       2.7371      0.00000
     15       2.8215      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
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.007  -0.013  -0.002
 -0.004  -0.007  -0.337   0.007   0.001
 -0.006  -0.013   0.007  -0.329   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.158   0.277   0.043
 -0.406   0.059  -0.023  -0.040  -0.006
  0.158  -0.023   0.009   0.016   0.002
  0.277  -0.040   0.016   0.028   0.004
  0.043  -0.006   0.002   0.004   0.001


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


    CHARGE:  cpu time      0.1423: real time      0.1423
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1134: real time      0.1135
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.40628     1.62336    10.63066     1.18707     7.58541     2.07895
  Hartree     8.09682     8.63217     9.82881     0.15472     0.98860     0.27095
  E(xc)      -5.84288    -5.79265    -5.68035     0.01488     0.09512     0.02607
  Local     -15.17007   -18.25026   -25.13518    -0.90182    -5.76255    -1.57936
  n-local    -5.08996    -5.26792    -5.66562    -0.05272    -0.33693    -0.09235
  augment     0.25841     0.24689     0.22111    -0.00342    -0.02179    -0.00597
  Kinetic    20.09678    18.48698    14.88875    -0.47696    -3.04799    -0.83535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04744    -0.31170    -0.90208    -0.07824    -0.50013    -0.13706
  in kB      -0.07601    -0.49940    -1.44529    -0.12535    -0.80129    -0.21960
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.071      -0.438      -1.423      -0.109      -0.838      -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
 -----------------------------------------------------------------------------------------------
   0.263E+01 0.958E+01 0.168E+02   -.302E+01 -.110E+02 -.193E+02   0.596E+00 0.217E+01 0.381E+01   0.559E-05 0.172E-04 0.423E-04
   -.263E+01 -.958E+01 -.168E+02   0.302E+01 0.110E+02 0.193E+02   -.596E+00 -.217E+01 -.381E+01   -.132E-04 -.444E-04 -.972E-04
 -----------------------------------------------------------------------------------------------
   0.110E-04 0.380E-04 0.712E-04   0.000E+00 0.000E+00 0.000E+00   0.108E-05 0.319E-05 0.697E-05   -.758E-05 -.272E-04 -.549E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94614      4.80347      4.65580         0.198628      0.724589      1.269233
      5.05386      5.19653      5.34420        -0.198623     -0.724575     -1.269209
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000014      0.000023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352556 eV

  energy  without entropy=       -6.73352556  energy(sigma->0) =       -6.73352556
 d Force = 0.1659713E-05[-0.243E-03, 0.246E-03]  d Energy = 0.6072764E-06 0.105E-05
 d Force = 0.8594958E-05[ 0.372E-02,-0.371E-02]  d Ewald  = 0.8596300E-05-0.134E-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  =        -6.733526  see above
  kinetic energy EKIN   =         0.027410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.08 K)
  nose potential ES     =        -0.003103
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3772: real time      1.3789


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0776
    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      0.1287: real time      0.1288
    MIXING:  cpu time      0.1200: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4425: real time      0.4427

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2776246E-05  (-0.9194822E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.43211E-04    rms(broyden)= 0.43148E-04
  rms(prec ) = 0.55355E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773438
  -Hartree energ DENC   =       -26.55742600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18626532
  PAW double counting   =        20.26860477      -20.31358618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14880665
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352794 eV

  energy without entropy =       -6.73352794  energy(sigma->0) =       -6.73352794


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1528925E-06  (-0.1116810E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773438
  -Hartree energ DENC   =       -26.55763786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629604
  PAW double counting   =        20.26926170      -20.31424517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352810 eV

  energy without entropy =       -6.73352810  energy(sigma->0) =       -6.73352810


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0743118041   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714802505   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9028315537
 Fermi energy:        -9.9977086287

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1715      0.00000
      3       0.2082      0.00000
      4       0.9318      0.00000
      5       0.9386      0.00000
      6       1.3412      0.00000
      7       1.3696      0.00000
      8       1.3925      0.00000
      9       1.8448      0.00000
     10       2.2641      0.00000
     11       2.2704      0.00000
     12       2.6880      0.00000
     13       2.7029      0.00000
     14       2.7393      0.00000
     15       2.8304      0.00000
     16       2.8727      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.008  -0.013  -0.002
 -0.004  -0.008  -0.337   0.007   0.001
 -0.006  -0.013   0.007  -0.329   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.164   0.274   0.045
 -0.406   0.059  -0.024  -0.040  -0.007
  0.164  -0.024   0.010   0.016   0.003
  0.274  -0.040   0.016   0.027   0.004
  0.045  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1221: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38360     1.92565    10.30568     1.26940     7.74819     2.12350
  Hartree     8.09989     8.67239     9.78571     0.16545     1.00982     0.27676
  E(xc)      -5.84251    -5.78880    -5.68433     0.01592     0.09716     0.02663
  Local     -15.18745   -18.48138   -24.88688    -0.96437    -5.88624    -1.61322
  n-local    -5.09100    -5.28131    -5.65131    -0.05638    -0.34416    -0.09433
  augment     0.25835     0.24600     0.22203    -0.00365    -0.02226    -0.00610
  Kinetic    20.08791    18.36640    15.01871    -0.51004    -3.11343    -0.85326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04866    -0.33129    -0.88064    -0.08368    -0.51093    -0.14002
  in kB      -0.07796    -0.53079    -1.41095    -0.13407    -0.81860    -0.22433
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.073      -0.471      -1.387      -0.118      -0.856      -0.235

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.272E+01 0.991E+01 0.166E+02   -.313E+01 -.114E+02 -.191E+02   0.616E+00 0.225E+01 0.376E+01   -.509E-05 -.209E-04 -.213E-04
   -.272E+01 -.991E+01 -.166E+02   0.313E+01 0.114E+02 0.191E+02   -.616E+00 -.225E+01 -.376E+01   0.175E-04 0.651E-04 0.104E-03
 -----------------------------------------------------------------------------------------------
   -.167E-04 -.621E-04 -.111E-03   0.000E+00 0.000E+00 0.000E+00   -.135E-05 -.523E-05 -.106E-04   0.124E-04 0.442E-04 0.827E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94430      4.79677      4.66001         0.205405      0.749374      1.253812
      5.05570      5.20323      5.33999        -0.205410     -0.749398     -1.253851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000023     -0.000039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352810 eV

  energy  without entropy=       -6.73352810  energy(sigma->0) =       -6.73352810
 d Force = 0.1453099E-05[-0.242E-03, 0.245E-03]  d Energy = 0.2538594E-05-0.109E-05
 d Force = 0.8225561E-05[ 0.371E-02,-0.370E-02]  d Ewald  = 0.8226814E-05-0.125E-08
 


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


    POTLOK:  cpu time      0.1570: real time      0.1571


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733528  see above
  kinetic energy EKIN   =         0.027324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.08 K)
  nose potential ES     =        -0.003020
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 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      0.0748: 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      1.3537: real time      1.3555


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0769
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1211: real time      0.1212
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4349: real time      0.4350

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1946479E-05  (-0.8064613E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.32626E-04    rms(broyden)= 0.32540E-04
  rms(prec ) = 0.41739E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772657
  -Hartree energ DENC   =       -26.55819473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637637
  PAW double counting   =        20.27134064      -20.31632956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14813560
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352989 eV

  energy without entropy =       -6.73352989  energy(sigma->0) =       -6.73352989


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8327638E-07  (-0.9297096E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772657
  -Hartree energ DENC   =       -26.55804889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635506
  PAW double counting   =        20.27090062      -20.31588813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14826162
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352997 eV

  energy without entropy =       -6.73352997  energy(sigma->0) =       -6.73352997


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.0741308123   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699788628   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9041519495
 Fermi energy:        -9.9976041012

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1700      0.00000
      3       0.2072      0.00000
      4       0.9325      0.00000
      5       0.9392      0.00000
      6       1.3555      0.00000
      7       1.3659      0.00000
      8       1.3893      0.00000
      9       1.8619      0.00000
     10       2.2559      0.00000
     11       2.2693      0.00000
     12       2.6898      0.00000
     13       2.7044      0.00000
     14       2.7389      0.00000
     15       2.8431      0.00000
     16       2.8600      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.008  -0.013  -0.002
 -0.004  -0.008  -0.336   0.007   0.001
 -0.006  -0.013   0.007  -0.330   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.169   0.270   0.046
 -0.406   0.059  -0.025  -0.039  -0.007
  0.169  -0.025   0.010   0.016   0.003
  0.270  -0.039   0.016   0.026   0.004
  0.046  -0.007   0.003   0.004   0.001


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


    CHARGE:  cpu time      0.1387: real time      0.1388
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1141: real time      0.1142
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -2.36050     2.23353     9.97469     1.35324     7.89791     2.16448
  Hartree     8.10290     8.71323     9.74167     0.17638     1.02932     0.28210
  E(xc)      -5.84230    -5.78503    -5.68852     0.01697     0.09904     0.02714
  Local     -15.20507   -18.71665   -24.63378    -1.02806    -5.99994    -1.64434
  n-local    -5.09199    -5.29486    -5.63665    -0.06010    -0.35080    -0.09614
  augment     0.25829     0.24510     0.22297    -0.00389    -0.02269    -0.00622
  Kinetic    20.07850    18.24326    15.15078    -0.54373    -3.17356    -0.86971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05042    -0.35168    -0.85909    -0.08920    -0.52072    -0.14270
  in kB      -0.08078    -0.56345    -1.37642    -0.14291    -0.83429    -0.22863
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.076      -0.505      -1.351      -0.127      -0.872      -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
 -----------------------------------------------------------------------------------------------
   0.280E+01 0.102E+02 0.164E+02   -.323E+01 -.118E+02 -.188E+02   0.636E+00 0.232E+01 0.371E+01   0.487E-06 0.282E-05 -.379E-05
   -.280E+01 -.102E+02 -.164E+02   0.323E+01 0.118E+02 0.188E+02   -.636E+00 -.232E+01 -.371E+01   -.150E-04 -.566E-04 -.889E-04
 -----------------------------------------------------------------------------------------------
   0.196E-04 0.724E-04 0.122E-03   0.000E+00 0.000E+00 0.000E+00   0.167E-05 0.623E-05 0.120E-04   -.145E-04 -.538E-04 -.927E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94249      4.79016      4.66435         0.212075      0.773696      1.237746
      5.05751      5.20984      5.33565        -0.212069     -0.773671     -1.237704
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000025      0.000042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352997 eV

  energy  without entropy=       -6.73352997  energy(sigma->0) =       -6.73352997
 d Force = 0.1521099E-05[-0.241E-03, 0.244E-03]  d Energy = 0.1876863E-05-0.356E-06
 d Force = 0.7805042E-05[ 0.370E-02,-0.368E-02]  d Ewald  = 0.7806193E-05-0.115E-08
 


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


    POTLOK:  cpu time      0.1607: real time      0.1607


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733530  see above
  kinetic energy EKIN   =         0.027212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.78 K)
  nose potential ES     =        -0.002913
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3538: real time      1.3556


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0776
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1160: real time      0.1161
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4318: real time      0.4319

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5872848E-06  (-0.9238123E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.22742E-04    rms(broyden)= 0.22621E-04
  rms(prec ) = 0.43095E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771924
  -Hartree energ DENC   =       -26.55773964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631189
  PAW double counting   =        20.27078564      -20.31577005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852282
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352930 eV

  energy without entropy =       -6.73352930  energy(sigma->0) =       -6.73352930


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4522044E-06  (-0.6303754E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771924
  -Hartree energ DENC   =       -26.55779985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632037
  PAW double counting   =        20.27097202      -20.31595708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352975 eV

  energy without entropy =       -6.73352975  energy(sigma->0) =       -6.73352975


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0742354468   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1768211660   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8974142808
 Fermi energy:        -9.9977580067

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1768      0.00000
      3       0.2065      0.00000
      4       0.9301      0.00000
      5       0.9384      0.00000
      6       1.3445      0.00000
      7       1.3585      0.00000
      8       1.3821      0.00000
      9       1.8544      0.00000
     10       2.2440      0.00000
     11       2.2575      0.00000
     12       2.6865      0.00000
     13       2.7015      0.00000
     14       2.7362      0.00000
     15       2.8303      0.00000
     16       2.8515      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.008  -0.012  -0.002
 -0.004  -0.008  -0.336   0.007   0.001
 -0.006  -0.012   0.007  -0.330   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.174   0.267   0.048
 -0.406   0.059  -0.025  -0.039  -0.007
  0.174  -0.025   0.011   0.017   0.003
  0.267  -0.039   0.017   0.026   0.005
  0.048  -0.007   0.003   0.005   0.001


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


    CHARGE:  cpu time      0.1415: real time      0.1415
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1214: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.33703     2.54633     9.63841     1.43842     8.03434     2.20181
  Hartree     8.10605     8.75482     9.69704     0.18748     1.04711     0.28697
  E(xc)      -5.84196    -5.78109    -5.69267     0.01804     0.10075     0.02761
  Local     -15.22304   -18.95578   -24.37680    -1.09278    -6.10361    -1.67271
  n-local    -5.09305    -5.30869    -5.62183    -0.06389    -0.35686    -0.09780
  augment     0.25823     0.24421     0.22395    -0.00413    -0.02309    -0.00633
  Kinetic    20.06923    18.11841    15.28519    -0.57796    -3.22840    -0.88472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05182    -0.37204    -0.83696    -0.09482    -0.52976    -0.14517
  in kB      -0.08302    -0.59608    -1.34096    -0.15192    -0.84876    -0.23259
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.079      -0.540      -1.314      -0.137      -0.887      -0.243

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.289E+01 0.105E+02 0.161E+02   -.333E+01 -.121E+02 -.186E+02   0.656E+00 0.239E+01 0.366E+01   0.397E-05 0.191E-04 0.142E-04
   -.289E+01 -.105E+02 -.161E+02   0.333E+01 0.121E+02 0.186E+02   -.656E+00 -.239E+01 -.366E+01   0.117E-04 0.384E-04 0.789E-04
 -----------------------------------------------------------------------------------------------
   -.210E-04 -.769E-04 -.122E-03   0.000E+00 0.000E+00 0.000E+00   -.193E-05 -.722E-05 -.122E-04   0.157E-04 0.575E-04 0.932E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94071      4.78365      4.66882         0.218666      0.797669      1.221281
      5.05929      5.21635      5.33118        -0.218674     -0.797696     -1.221323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000027     -0.000042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352975 eV

  energy  without entropy=       -6.73352975  energy(sigma->0) =       -6.73352975
 d Force = 0.1760183E-05[-0.240E-03, 0.243E-03]  d Energy =-0.2183568E-06 0.198E-05
 d Force = 0.7337743E-05[ 0.368E-02,-0.367E-02]  d Ewald  = 0.7328954E-05 0.879E-08
 


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


    POTLOK:  cpu time      0.1580: real time      0.1580


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733530  see above
  kinetic energy EKIN   =         0.027077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.21 K)
  nose potential ES     =        -0.002783
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.993
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3477: real time      1.3495


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0748
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0505: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1099
    MIXING:  cpu time      0.1332: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2817497E-05  (-0.1071497E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.37653E-04    rms(broyden)= 0.37578E-04
  rms(prec ) = 0.54381E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771241
  -Hartree energ DENC   =       -26.55807521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636127
  PAW double counting   =        20.27285707      -20.31784477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14822931
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353212 eV

  energy without entropy =       -6.73353212  energy(sigma->0) =       -6.73353212


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0682
    SETDIJ:  cpu time      0.0663: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1771: real time      0.1773

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3381540E-06  (-0.1783196E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771241
  -Hartree energ DENC   =       -26.55800597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635087
  PAW double counting   =        20.27263012      -20.31761710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14828921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353246 eV

  energy without entropy =       -6.73353246  energy(sigma->0) =       -6.73353246


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3952     alpha+bet : -0.0552

 val. band max:      -10.0741446075   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1756270083   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8985175992
 Fermi energy:        -9.9976569178

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1756      0.00000
      3       0.2066      0.00000
      4       0.9305      0.00000
      5       0.9388      0.00000
      6       1.3470      0.00000
      7       1.3596      0.00000
      8       1.3825      0.00000
      9       1.8543      0.00000
     10       2.2468      0.00000
     11       2.2591      0.00000
     12       2.6864      0.00000
     13       2.7020      0.00000
     14       2.7369      0.00000
     15       2.8326      0.00000
     16       2.8534      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.008  -0.012  -0.002
 -0.004  -0.008  -0.336   0.007   0.001
 -0.006  -0.012   0.007  -0.330   0.002
 -0.001  -0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.179   0.263   0.049
 -0.406   0.059  -0.026  -0.038  -0.007
  0.179  -0.026   0.012   0.017   0.003
  0.263  -0.038   0.017   0.025   0.005
  0.049  -0.007   0.003   0.005   0.001


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


    CHARGE:  cpu time      0.1618: real time      0.1618
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1136: real time      0.1137
    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      -2.31324     2.86338     9.29757     1.52475     8.15731     2.23545
  Hartree     8.10919     8.79691     9.65173     0.19873     1.06313     0.29135
  E(xc)      -5.84170    -5.77717    -5.69696     0.01912     0.10229     0.02803
  Local     -15.24120   -19.19809   -24.11622    -1.15836    -6.19701    -1.69826
  n-local    -5.09409    -5.32267    -5.60675    -0.06772    -0.36232    -0.09929
  augment     0.25815     0.24330     0.22494    -0.00438    -0.02344    -0.00642
  Kinetic    20.05964    17.99168    15.42130    -0.61264    -3.27780    -0.89823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05350    -0.39291    -0.81466    -0.10051    -0.53783    -0.14738
  in kB      -0.08572    -0.62952    -1.30522    -0.16103    -0.86169    -0.23612
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.082      -0.575      -1.277      -0.146      -0.901      -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
 -----------------------------------------------------------------------------------------------
   0.298E+01 0.109E+02 0.159E+02   -.343E+01 -.125E+02 -.183E+02   0.675E+00 0.246E+01 0.361E+01   -.823E-05 -.256E-04 -.573E-04
   -.298E+01 -.109E+02 -.159E+02   0.343E+01 0.125E+02 0.183E+02   -.675E+00 -.246E+01 -.361E+01   -.201E-04 -.760E-04 -.103E-03
 -----------------------------------------------------------------------------------------------
   0.399E-04 0.142E-03 0.215E-03   0.000E+00 0.000E+00 0.000E+00   0.370E-05 0.123E-04 0.201E-04   -.283E-04 -.102E-03 -.160E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93896      4.77725      4.67342         0.225155      0.821255      1.204330
      5.06104      5.22275      5.32658        -0.225140     -0.821202     -1.204256
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000052      0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353246 eV

  energy  without entropy=       -6.73353246  energy(sigma->0) =       -6.73353246
 d Force = 0.1971714E-05[-0.238E-03, 0.242E-03]  d Energy = 0.2703446E-05-0.732E-06
 d Force = 0.6828421E-05[ 0.366E-02,-0.365E-02]  d Ewald  = 0.6829350E-05-0.929E-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  =        -6.733532  see above
  kinetic energy EKIN   =         0.026922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.42 K)
  nose potential ES     =        -0.002632
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0742: real time      0.0742
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3826: real time      1.3845


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.1248: real time      0.1248
    --------------------------------------------
      LOOP:  cpu time      0.4188: real time      0.4189

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4108251E-05  (-0.1216876E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.48079E-04    rms(broyden)= 0.48022E-04
  rms(prec ) = 0.61372E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770613
  -Hartree energ DENC   =       -26.55771218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630747
  PAW double counting   =        20.27317997      -20.31816424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853981
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353623 eV

  energy without entropy =       -6.73353623  energy(sigma->0) =       -6.73353623


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1806

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1076369E-07  (-0.1053543E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770613
  -Hartree energ DENC   =       -26.55779322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631925
  PAW double counting   =        20.27342167      -20.31840673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846977
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353624 eV

  energy without entropy =       -6.73353624  energy(sigma->0) =       -6.73353624


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3890     alpha+bet : -0.0552

 val. band max:      -10.0742348837   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1695844631   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9046504206
 Fermi energy:        -9.9976889846

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1696      0.00000
      3       0.2070      0.00000
      4       0.9326      0.00000
      5       0.9404      0.00000
      6       1.3596      0.00000
      7       1.3660      0.00000
      8       1.3851      0.00000
      9       1.8564      0.00000
     10       2.2614      0.00000
     11       2.2690      0.00000
     12       2.6868      0.00000
     13       2.7035      0.00000
     14       2.7402      0.00000
     15       2.8490      0.00000
     16       2.8631      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.009  -0.012  -0.002
 -0.004  -0.009  -0.336   0.007   0.001
 -0.006  -0.012   0.007  -0.331   0.002
 -0.001  -0.002   0.001   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.184   0.259   0.051
 -0.406   0.059  -0.027  -0.038  -0.007
  0.184  -0.027   0.012   0.017   0.003
  0.259  -0.038   0.017   0.024   0.005
  0.051  -0.007   0.003   0.005   0.001


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


    CHARGE:  cpu time      0.1386: real time      0.1386
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1142
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.28919     3.18400     8.95290     1.61204     8.26669     2.26536
  Hartree     8.11241     8.83954     9.60596     0.21011     1.07739     0.29525
  E(xc)      -5.84136    -5.77314    -5.70122     0.02021     0.10366     0.02841
  Local     -15.25960   -19.44319   -23.85280    -1.22468    -6.28012    -1.72099
  n-local    -5.09517    -5.33684    -5.59155    -0.07160    -0.36718    -0.10062
  augment     0.25808     0.24239     0.22595    -0.00463    -0.02375    -0.00651
  Kinetic    20.05012    17.86366    15.55906    -0.64772    -3.32176    -0.91025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05497    -0.41384    -0.79195    -0.10627    -0.54506    -0.14936
  in kB      -0.08808    -0.66304    -1.26885    -0.17027    -0.87328    -0.23929
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.084      -0.610      -1.239      -0.156      -0.913      -0.250

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.306E+01 0.112E+02 0.157E+02   -.352E+01 -.129E+02 -.181E+02   0.694E+00 0.253E+01 0.356E+01   0.132E-04 0.487E-04 0.752E-04
   -.306E+01 -.112E+02 -.157E+02   0.352E+01 0.129E+02 0.181E+02   -.694E+00 -.253E+01 -.356E+01   0.218E-04 0.792E-04 0.120E-03
 -----------------------------------------------------------------------------------------------
   -.496E-04 -.185E-03 -.270E-03   0.000E+00 0.000E+00 0.000E+00   -.424E-05 -.160E-04 -.254E-04   0.351E-04 0.128E-03 0.195E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93724      4.77096      4.67813         0.231510      0.844402      1.186889
      5.06276      5.22904      5.32187        -0.231529     -0.844475     -1.186989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000019     -0.000073     -0.000100


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353624 eV

  energy  without entropy=       -6.73353624  energy(sigma->0) =       -6.73353624
 d Force = 0.1957224E-05[-0.237E-03, 0.241E-03]  d Energy = 0.3780861E-05-0.182E-05
 d Force = 0.6282143E-05[ 0.364E-02,-0.363E-02]  d Ewald  = 0.6282948E-05-0.805E-09
 


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


    POTLOK:  cpu time      0.1619: real time      0.1623


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.026750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.42 K)
  nose potential ES     =        -0.002465
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3542: real time      1.3564


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0577: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1094
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4341: real time      0.4349

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8660390E-06  (-0.1382267E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.39926E-04    rms(broyden)= 0.39849E-04
  rms(prec ) = 0.57745E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770042
  -Hartree energ DENC   =       -26.55791759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634065
  PAW double counting   =        20.27538035      -20.32036685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353536 eV

  energy without entropy =       -6.73353536  energy(sigma->0) =       -6.73353536


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    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      0.1658: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4078015E-06  (-0.3879403E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770042
  -Hartree energ DENC   =       -26.55785979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633160
  PAW double counting   =        20.27524564      -20.32023172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353577 eV

  energy without entropy =       -6.73353577  energy(sigma->0) =       -6.73353577


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3965     alpha+bet : -0.0552

 val. band max:      -10.0742041745   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761741131   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8980300615
 Fermi energy:        -9.9976349721

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1762      0.00000
      3       0.2077      0.00000
      4       0.9301      0.00000
      5       0.9387      0.00000
      6       1.3362      0.00000
      7       1.3626      0.00000
      8       1.3858      0.00000
      9       1.8388      0.00000
     10       2.2535      0.00000
     11       2.2633      0.00000
     12       2.6842      0.00000
     13       2.7022      0.00000
     14       2.7373      0.00000
     15       2.8239      0.00000
     16       2.8671      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.009  -0.012  -0.002
 -0.004  -0.009  -0.335   0.007   0.002
 -0.006  -0.012   0.007  -0.331   0.002
 -0.001  -0.002   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.189   0.255   0.052
 -0.406   0.059  -0.028  -0.037  -0.008
  0.189  -0.028   0.013   0.017   0.004
  0.255  -0.037   0.017   0.023   0.005
  0.052  -0.008   0.004   0.005   0.001


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


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0109: real time      0.0109
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1238: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.26493     3.50753     8.60510     1.70012     8.36238     2.29151
  Hartree     8.11563     8.88252     9.55974     0.22159     1.08986     0.29866
  E(xc)      -5.84108    -5.76912    -5.70557     0.02132     0.10486     0.02873
  Local     -15.27815   -19.69049   -23.58692    -1.29159    -6.35281    -1.74085
  n-local    -5.09624    -5.35111    -5.57618    -0.07551    -0.37142    -0.10178
  augment     0.25802     0.24148     0.22697    -0.00488    -0.02402    -0.00658
  Kinetic    20.04038    17.73436    15.69800    -0.68311    -3.36020    -0.92075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05663    -0.43508    -0.76913    -0.11208    -0.55135    -0.15107
  in kB      -0.09073    -0.69707    -1.23229    -0.17957    -0.88335    -0.24205
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.087      -0.646      -1.201      -0.166      -0.923      -0.253

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.314E+01 0.115E+02 0.155E+02   -.362E+01 -.132E+02 -.178E+02   0.713E+00 0.260E+01 0.351E+01   -.162E-04 -.625E-04 -.724E-04
   -.314E+01 -.115E+02 -.155E+02   0.362E+01 0.132E+02 0.178E+02   -.713E+00 -.260E+01 -.351E+01   -.155E-04 -.523E-04 -.896E-04
 -----------------------------------------------------------------------------------------------
   0.448E-04 0.163E-03 0.220E-03   0.000E+00 0.000E+00 0.000E+00   0.420E-05 0.154E-04 0.200E-04   -.317E-04 -.115E-03 -.162E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93555      4.76478      4.68295         0.237763      0.867241      1.169126
      5.06445      5.23522      5.31705        -0.237746     -0.867177     -1.169047
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.000063      0.000079


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353577 eV

  energy  without entropy=       -6.73353577  energy(sigma->0) =       -6.73353577
 d Force = 0.1722229E-05[-0.236E-03, 0.239E-03]  d Energy =-0.4690012E-06 0.219E-05
 d Force = 0.5704039E-05[ 0.362E-02,-0.360E-02]  d Ewald  = 0.5704722E-05-0.683E-09
 


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


    POTLOK:  cpu time      0.1568: real time      0.1568


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.026563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.25 K)
  nose potential ES     =        -0.002282
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0857: real time      0.0857
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3603: real time      1.3629


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0764
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1180: real time      0.1180
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4332

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1281222E-05  (-0.1215150E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.27162E-04    rms(broyden)= 0.27054E-04
  rms(prec ) = 0.55667E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769532
  -Hartree energ DENC   =       -26.55784807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633327
  PAW double counting   =        20.27681697      -20.32180295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353408 eV

  energy without entropy =       -6.73353408  energy(sigma->0) =       -6.73353408


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0623
    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      0.1778: real time      0.1779

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7636761E-06  (-0.8603315E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769532
  -Hartree energ DENC   =       -26.55788374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633769
  PAW double counting   =        20.27685470      -20.32184077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838448
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353484 eV

  energy without entropy =       -6.73353484  energy(sigma->0) =       -6.73353484


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.4004     alpha+bet : -0.0552

 val. band max:      -10.0741922393   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1799574007   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8942348386
 Fermi energy:        -9.9976495819

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1800      0.00000
      3       0.2078      0.00000
      4       0.9285      0.00000
      5       0.9376      0.00000
      6       1.3312      0.00000
      7       1.3568      0.00000
      8       1.3832      0.00000
      9       1.8339      0.00000
     10       2.2477      0.00000
     11       2.2591      0.00000
     12       2.6825      0.00000
     13       2.7012      0.00000
     14       2.7348      0.00000
     15       2.8174      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
 -2.341  -4.033  -0.004  -0.006  -0.001
 -4.033  -6.864  -0.009  -0.012  -0.002
 -0.004  -0.009  -0.335   0.008   0.002
 -0.006  -0.012   0.008  -0.331   0.002
 -0.001  -0.002   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.194   0.251   0.053
 -0.406   0.059  -0.028  -0.037  -0.008
  0.194  -0.028   0.014   0.018   0.004
  0.251  -0.037   0.018   0.023   0.005
  0.053  -0.008   0.004   0.005   0.001


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


    CHARGE:  cpu time      0.1438: real time      0.1438
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1224: real time      0.1224
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1214: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.24050     3.83334     8.25485     1.78881     8.44436     2.31389
  Hartree     8.11887     8.92581     9.51321     0.23315     1.10055     0.30158
  E(xc)      -5.84078    -5.76507    -5.70994     0.02243     0.10589     0.02901
  Local     -15.29682   -19.93953   -23.31921    -1.35897    -6.41509    -1.75786
  n-local    -5.09732    -5.36549    -5.56072    -0.07945    -0.37506    -0.10278
  augment     0.25795     0.24059     0.22799    -0.00513    -0.02426    -0.00665
  Kinetic    20.03063    17.60421    15.83793    -0.71875    -3.39315    -0.92975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05823    -0.45640    -0.74614    -0.11792    -0.55676    -0.15255
  in kB      -0.09329    -0.73123    -1.19545    -0.18894    -0.89203    -0.24441
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.090      -0.682      -1.163      -0.176      -0.932      -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
 -----------------------------------------------------------------------------------------------
   0.322E+01 0.118E+02 0.152E+02   -.371E+01 -.135E+02 -.175E+02   0.731E+00 0.267E+01 0.345E+01   0.126E-04 0.401E-04 0.753E-04
   -.322E+01 -.118E+02 -.152E+02   0.371E+01 0.135E+02 0.175E+02   -.731E+00 -.267E+01 -.345E+01   0.126E-04 0.536E-04 0.454E-04
 -----------------------------------------------------------------------------------------------
   -.341E-04 -.125E-03 -.162E-03   0.000E+00 0.000E+00 0.000E+00   -.329E-05 -.123E-04 -.158E-04   0.252E-04 0.937E-04 0.121E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93389      4.75872      4.68789         0.243871      0.889556      1.150838
      5.06611      5.24128      5.31211        -0.243883     -0.889600     -1.150896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000043     -0.000057


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353484 eV

  energy  without entropy=       -6.73353484  energy(sigma->0) =       -6.73353484
 d Force = 0.1256031E-05[-0.234E-03, 0.237E-03]  d Energy =-0.9253476E-06 0.218E-05
 d Force = 0.5099389E-05[ 0.359E-02,-0.358E-02]  d Ewald  = 0.5099942E-05-0.554E-09
 


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


    POTLOK:  cpu time      0.1573: real time      0.1573


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.026366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.96 K)
  nose potential ES     =        -0.002088
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709210 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      0.0745: real time      0.0745
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3715: real time      1.3732


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0762
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1172
    MIXING:  cpu time      0.1256: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      0.4358: real time      0.4360

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3908642E-05  (-0.1034036E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.37182E-04    rms(broyden)= 0.37112E-04
  rms(prec ) = 0.52617E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769085
  -Hartree energ DENC   =       -26.55790142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633705
  PAW double counting   =        20.27817467      -20.32316058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836499
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353799 eV

  energy without entropy =       -6.73353799  energy(sigma->0) =       -6.73353799


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2805568E-06  (-0.1930950E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769085
  -Hartree energ DENC   =       -26.55788236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633389
  PAW double counting   =        20.27819839      -20.32318423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838124
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353827 eV

  energy without entropy =       -6.73353827  energy(sigma->0) =       -6.73353827


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0741906185   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740970710   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9000935475
 Fermi energy:        -9.9976133714

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1741      0.00000
      3       0.2075      0.00000
      4       0.9309      0.00000
      5       0.9391      0.00000
      6       1.3404      0.00000
      7       1.3641      0.00000
      8       1.3893      0.00000
      9       1.8450      0.00000
     10       2.2540      0.00000
     11       2.2669      0.00000
     12       2.6854      0.00000
     13       2.7033      0.00000
     14       2.7376      0.00000
     15       2.8275      0.00000
     16       2.8684      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.006  -0.001
 -4.033  -6.864  -0.009  -0.011  -0.003
 -0.005  -0.009  -0.335   0.008   0.002
 -0.006  -0.011   0.008  -0.331   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.199   0.247   0.055
 -0.406   0.059  -0.029  -0.036  -0.008
  0.199  -0.029   0.014   0.018   0.004
  0.247  -0.036   0.018   0.022   0.005
  0.055  -0.008   0.004   0.005   0.001


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


    CHARGE:  cpu time      0.1376: real time      0.1376
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1138: real time      0.1138
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1242: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.21596     4.16081     7.90284     1.87793     8.51263     2.33251
  Hartree     8.12213     8.96931     9.46644     0.24476     1.10945     0.30400
  E(xc)      -5.84047    -5.76098    -5.71433     0.02355     0.10675     0.02925
  Local     -15.31558   -20.18983   -23.05013    -1.42668    -6.46695    -1.77201
  n-local    -5.09841    -5.37995    -5.54517    -0.08341    -0.37809    -0.10360
  augment     0.25788     0.23968     0.22899    -0.00539    -0.02446    -0.00670
  Kinetic    20.02081    17.47339    15.97854    -0.75456    -3.42057    -0.93723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05986    -0.47783    -0.72308    -0.12380    -0.56125    -0.15377
  in kB      -0.09590    -0.76557    -1.15850    -0.19835    -0.89923    -0.24637
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.092      -0.719      -1.125      -0.186      -0.939      -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
 -----------------------------------------------------------------------------------------------
   0.330E+01 0.121E+02 0.150E+02   -.380E+01 -.139E+02 -.172E+02   0.749E+00 0.273E+01 0.339E+01   -.173E-04 -.674E-04 -.751E-04
   -.330E+01 -.121E+02 -.150E+02   0.380E+01 0.139E+02 0.172E+02   -.749E+00 -.273E+01 -.339E+01   -.173E-04 -.598E-04 -.874E-04
 -----------------------------------------------------------------------------------------------
   0.467E-04 0.174E-03 0.217E-03   0.000E+00 0.000E+00 0.000E+00   0.432E-05 0.168E-04 0.206E-04   -.346E-04 -.127E-03 -.163E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93226      4.75278      4.69293         0.249882      0.911532      1.132287
      5.06774      5.24722      5.30707        -0.249866     -0.911468     -1.132212
 -----------------------------------------------------------------------------------
    total drift:                                0.000016      0.000064      0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353827 eV

  energy  without entropy=       -6.73353827  energy(sigma->0) =       -6.73353827
 d Force = 0.7829059E-06[-0.233E-03, 0.235E-03]  d Energy = 0.3425523E-05-0.264E-05
 d Force = 0.4473451E-05[ 0.356E-02,-0.355E-02]  d Ewald  = 0.4473870E-05-0.420E-09
 


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


    POTLOK:  cpu time      0.1578: real time      0.1578


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733538  see above
  kinetic energy EKIN   =         0.026161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.58 K)
  nose potential ES     =        -0.001885
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3539: real time      1.3559


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1242: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4346: real time      0.4348

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1014983E-05  (-0.8546656E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.42223E-04    rms(broyden)= 0.42162E-04
  rms(prec ) = 0.56791E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768702
  -Hartree energ DENC   =       -26.55788097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633161
  PAW double counting   =        20.27966562      -20.32465143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837728
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353900 eV

  energy without entropy =       -6.73353900  energy(sigma->0) =       -6.73353900


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1783624E-06  (-0.1700226E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768702
  -Hartree energ DENC   =       -26.55788730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633260
  PAW double counting   =        20.27965442      -20.32464029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837206
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353918 eV

  energy without entropy =       -6.73353918  energy(sigma->0) =       -6.73353918


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0741860299   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719980241   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9021880058
 Fermi energy:        -9.9976644379

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2068      0.00000
      4       0.9320      0.00000
      5       0.9400      0.00000
      6       1.3513      0.00000
      7       1.3632      0.00000
      8       1.3884      0.00000
      9       1.8569      0.00000
     10       2.2541      0.00000
     11       2.2658      0.00000
     12       2.6870      0.00000
     13       2.7049      0.00000
     14       2.7386      0.00000
     15       2.8368      0.00000
     16       2.8590      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.006  -0.001
 -4.033  -6.864  -0.009  -0.011  -0.003
 -0.005  -0.009  -0.334   0.008   0.002
 -0.006  -0.011   0.008  -0.332   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.204   0.243   0.056
 -0.406   0.059  -0.030  -0.035  -0.008
  0.204  -0.030   0.015   0.018   0.004
  0.243  -0.035   0.018   0.021   0.005
  0.056  -0.008   0.004   0.005   0.001


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


    CHARGE:  cpu time      0.1398: real time      0.1399
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1148: real time      0.1148
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1246: real time      0.1246
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.19134     4.48935     7.54968     1.96734     8.56723     2.34738
  Hartree     8.12540     9.01294     9.41953     0.25641     1.11656     0.30594
  E(xc)      -5.84016    -5.75688    -5.71873     0.02467     0.10743     0.02943
  Local     -15.33440   -20.44094   -22.78019    -1.49460    -6.50843    -1.78330
  n-local    -5.09950    -5.39445    -5.52957    -0.08739    -0.38052    -0.10426
  augment     0.25779     0.23873     0.22997    -0.00565    -0.02461    -0.00673
  Kinetic    20.01098    17.34217    16.11959    -0.79049    -3.44251    -0.94320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06148    -0.49934    -0.69998    -0.12970    -0.56485    -0.15475
  in kB      -0.09850    -0.80003    -1.12150    -0.20781    -0.90498    -0.24793
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.095      -0.755      -1.086      -0.195      -0.945      -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
 -----------------------------------------------------------------------------------------------
   0.338E+01 0.123E+02 0.147E+02   -.389E+01 -.142E+02 -.169E+02   0.767E+00 0.280E+01 0.334E+01   0.203E-04 0.786E-04 0.897E-04
   -.338E+01 -.123E+02 -.147E+02   0.389E+01 0.142E+02 0.169E+02   -.767E+00 -.280E+01 -.334E+01   0.202E-04 0.726E-04 0.100E-03
 -----------------------------------------------------------------------------------------------
   -.534E-04 -.202E-03 -.252E-03   0.000E+00 0.000E+00 0.000E+00   -.450E-05 -.182E-04 -.244E-04   0.405E-04 0.151E-03 0.190E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93067      4.74696      4.69807         0.255740      0.932963      1.113239
      5.06933      5.25304      5.30193        -0.255757     -0.933032     -1.113325
 -----------------------------------------------------------------------------------
    total drift:                               -0.000017     -0.000069     -0.000086


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353918 eV

  energy  without entropy=       -6.73353918  energy(sigma->0) =       -6.73353918
 d Force = 0.2988708E-06[-0.232E-03, 0.232E-03]  d Energy = 0.9127887E-06-0.614E-06
 d Force = 0.3831392E-05[ 0.353E-02,-0.352E-02]  d Ewald  = 0.3831684E-05-0.292E-09
 


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


    POTLOK:  cpu time      0.1585: real time      0.1585


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733539  see above
  kinetic energy EKIN   =         0.025951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.15 K)
  nose potential ES     =        -0.001677
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0750: real time      0.0750
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3546: real time      1.3564


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1142: real time      0.1142
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4316: real time      0.4318

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4461454E-05  (-0.1004898E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.44759E-04    rms(broyden)= 0.44698E-04
  rms(prec ) = 0.76478E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768383
  -Hartree energ DENC   =       -26.55790427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633831
  PAW double counting   =        20.28078430      -20.32577031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835283
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353454 eV

  energy without entropy =       -6.73353454  energy(sigma->0) =       -6.73353454


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0575
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1669: real time      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8140762E-06  (-0.8805813E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768383
  -Hartree energ DENC   =       -26.55790739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633831
  PAW double counting   =        20.28078699      -20.32577302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835050
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353536 eV

  energy without entropy =       -6.73353536  energy(sigma->0) =       -6.73353536


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4007     alpha+bet : -0.0552

 val. band max:      -10.0741752486   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1808046865   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8933705621
 Fermi energy:        -9.9977180761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1808      0.00000
      3       0.2062      0.00000
      4       0.9289      0.00000
      5       0.9381      0.00000
      6       1.3373      0.00000
      7       1.3536      0.00000
      8       1.3798      0.00000
      9       1.8441      0.00000
     10       2.2421      0.00000
     11       2.2526      0.00000
     12       2.6819      0.00000
     13       2.7011      0.00000
     14       2.7347      0.00000
     15       2.8212      0.00000
     16       2.8482      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.010  -0.011  -0.003
 -0.005  -0.010  -0.334   0.008   0.002
 -0.005  -0.011   0.008  -0.332   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.208   0.239   0.057
 -0.406   0.059  -0.030  -0.035  -0.008
  0.208  -0.030   0.016   0.018   0.004
  0.239  -0.035   0.018   0.020   0.005
  0.057  -0.008   0.004   0.005   0.001


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


    CHARGE:  cpu time      0.1393: real time      0.1393
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1137: real time      0.1137
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1232: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.16669     4.81839     7.19598     2.05687     8.60822     2.35851
  Hartree     8.12867     9.05665     9.37255     0.26808     1.12190     0.30739
  E(xc)      -5.83986    -5.75279    -5.72314     0.02579     0.10795     0.02957
  Local     -15.35324   -20.69244   -22.50984    -1.56262    -6.53957    -1.79176
  n-local    -5.10060    -5.40898    -5.51395    -0.09136    -0.38234    -0.10476
  augment     0.25772     0.23776     0.23096    -0.00591    -0.02473    -0.00677
  Kinetic    20.00113    17.21074    16.26086    -0.82646    -3.45898    -0.94767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06312    -0.52092    -0.67685    -0.13561    -0.56754    -0.15548
  in kB      -0.10113    -0.83461    -1.08443    -0.21727    -0.90931    -0.24911
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.098      -0.791      -1.048      -0.205      -0.949      -0.260

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.346E+01 0.126E+02 0.145E+02   -.398E+01 -.145E+02 -.167E+02   0.784E+00 0.286E+01 0.328E+01   -.204E-04 -.672E-04 -.107E-03
   -.346E+01 -.126E+02 -.145E+02   0.398E+01 0.145E+02 0.167E+02   -.784E+00 -.286E+01 -.328E+01   -.223E-04 -.911E-04 -.858E-04
 -----------------------------------------------------------------------------------------------
   0.566E-04 0.213E-03 0.255E-03   0.000E+00 0.000E+00 0.000E+00   0.476E-05 0.192E-04 0.251E-04   -.426E-04 -.158E-03 -.193E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92911      4.74126      4.70331         0.261523      0.954092      1.093979
      5.07089      5.25874      5.29669        -0.261504     -0.954018     -1.093892
 -----------------------------------------------------------------------------------
    total drift:                                0.000019      0.000074      0.000088


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353536 eV

  energy  without entropy=       -6.73353536  energy(sigma->0) =       -6.73353536
 d Force =-0.3915710E-06[-0.231E-03, 0.230E-03]  d Energy =-0.3825740E-05 0.343E-05
 d Force = 0.3178058E-05[ 0.350E-02,-0.350E-02]  d Ewald  = 0.3188108E-05-0.101E-07
 


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


    POTLOK:  cpu time      0.1603: real time      0.1603


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


           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  =        -6.733535  see above
  kinetic energy EKIN   =         0.025741
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.71 K)
  nose potential ES     =        -0.001467
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709210 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0757: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3530: real time      1.3550


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1227: real time      0.1228
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4363: real time      0.4364

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4955966E-06  (-0.1137375E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.59157E-04    rms(broyden)= 0.59110E-04
  rms(prec ) = 0.89391E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768131
  -Hartree energ DENC   =       -26.55789112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633739
  PAW double counting   =        20.28167339      -20.32665926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836219
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353405 eV

  energy without entropy =       -6.73353405  energy(sigma->0) =       -6.73353405


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0603
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1701: real time      0.1702

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7409649E-06  (-0.2772410E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768131
  -Hartree energ DENC   =       -26.55789490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633736
  PAW double counting   =        20.28169001      -20.32667595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835906
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353479 eV

  energy without entropy =       -6.73353479  energy(sigma->0) =       -6.73353479


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3366
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4005     alpha+bet : -0.0552

 val. band max:      -10.0741795279   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1804071801   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8937723478
 Fermi energy:        -9.9977184435

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1804      0.00000
      3       0.2062      0.00000
      4       0.9292      0.00000
      5       0.9384      0.00000
      6       1.3380      0.00000
      7       1.3542      0.00000
      8       1.3791      0.00000
      9       1.8433      0.00000
     10       2.2434      0.00000
     11       2.2528      0.00000
     12       2.6815      0.00000
     13       2.7015      0.00000
     14       2.7353      0.00000
     15       2.8214      0.00000
     16       2.8488      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.010  -0.011  -0.003
 -0.005  -0.010  -0.334   0.008   0.002
 -0.005  -0.011   0.008  -0.332   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.213   0.235   0.058
 -0.406   0.059  -0.031  -0.034  -0.009
  0.213  -0.031   0.016   0.018   0.004
  0.235  -0.034   0.018   0.020   0.005
  0.058  -0.009   0.004   0.005   0.001


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


    CHARGE:  cpu time      0.1316: real time      0.1316
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0167: real time      0.0167
    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      -2.14204     5.14741     6.84232     2.14638     8.63572     2.36594
  Hartree     8.13195     9.10036     9.32556     0.27975     1.12549     0.30836
  E(xc)      -5.83955    -5.74868    -5.72755     0.02691     0.10829     0.02967
  Local     -15.37208   -20.94394   -22.23950    -1.63062    -6.56046    -1.79741
  n-local    -5.10169    -5.42350    -5.49834    -0.09534    -0.38356    -0.10509
  augment     0.25764     0.23680     0.23195    -0.00616    -0.02481    -0.00680
  Kinetic    19.99128    17.07930    16.40215    -0.86243    -3.47003    -0.95066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06474    -0.54250    -0.65367    -0.14150    -0.56936    -0.15598
  in kB      -0.10373    -0.86918    -1.04730    -0.22671    -0.91222    -0.24991
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.101      -0.828      -1.010      -0.215      -0.952      -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
 -----------------------------------------------------------------------------------------------
   0.353E+01 0.129E+02 0.142E+02   -.406E+01 -.148E+02 -.164E+02   0.801E+00 0.292E+01 0.322E+01   0.291E-04 0.115E-03 0.111E-03
   -.353E+01 -.129E+02 -.142E+02   0.406E+01 0.148E+02 0.164E+02   -.801E+00 -.292E+01 -.322E+01   0.276E-04 0.933E-04 0.133E-03
 -----------------------------------------------------------------------------------------------
   -.802E-04 -.286E-03 -.324E-03   0.000E+00 0.000E+00 0.000E+00   -.757E-05 -.259E-04 -.306E-04   0.567E-04 0.208E-03 0.244E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92759      4.73568      4.70864         0.267152      0.974607      1.074203
      5.07241      5.26432      5.29136        -0.267183     -0.974711     -1.074312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000031     -0.000104     -0.000110


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353479 eV

  energy  without entropy=       -6.73353479  energy(sigma->0) =       -6.73353479
 d Force =-0.1227117E-05[-0.230E-03, 0.227E-03]  d Energy =-0.5687080E-06-0.658E-06
 d Force = 0.2518235E-05[ 0.347E-02,-0.347E-02]  d Ewald  = 0.2518268E-05-0.329E-10
 


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


    POTLOK:  cpu time      0.1565: real time      0.1565


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.025534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.31 K)
  nose potential ES     =        -0.001259
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709210 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      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3486: real time      1.3502


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1223: real time      0.1224
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4364: real time      0.4366

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2987151E-05  (-0.1314978E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.72353E-04    rms(broyden)= 0.72310E-04
  rms(prec ) = 0.93028E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767946
  -Hartree energ DENC   =       -26.55786794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633218
  PAW double counting   =        20.28232546      -20.32731137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838123
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353703 eV

  energy without entropy =       -6.73353703  energy(sigma->0) =       -6.73353703


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0575
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1678: real time      0.1679

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7820606E-07  (-0.2150550E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767946
  -Hartree energ DENC   =       -26.55788236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633416
  PAW double counting   =        20.28233602      -20.32732202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353711 eV

  energy without entropy =       -6.73353711  energy(sigma->0) =       -6.73353711


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0741843975   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719511855   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9022332120
 Fermi energy:        -9.9976518026

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2066      0.00000
      4       0.9323      0.00000
      5       0.9408      0.00000
      6       1.3527      0.00000
      7       1.3651      0.00000
      8       1.3825      0.00000
      9       1.8523      0.00000
     10       2.2564      0.00000
     11       2.2637      0.00000
     12       2.6839      0.00000
     13       2.7050      0.00000
     14       2.7397      0.00000
     15       2.8387      0.00000
     16       2.8609      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.010  -0.011  -0.003
 -0.005  -0.010  -0.334   0.008   0.002
 -0.005  -0.011   0.008  -0.333   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.217   0.230   0.060
 -0.406   0.059  -0.032  -0.034  -0.009
  0.217  -0.032   0.017   0.018   0.005
  0.230  -0.034   0.018   0.019   0.005
  0.060  -0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1242: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.11745     5.47590     6.48923     2.23574     8.64984     2.36970
  Hartree     8.13522     9.14401     9.27864     0.29140     1.12733     0.30885
  E(xc)      -5.83924    -5.74459    -5.73195     0.02803     0.10847     0.02971
  Local     -15.39089   -21.19503   -21.96960    -1.69850    -6.57118    -1.80026
  n-local    -5.10277    -5.43800    -5.48274    -0.09931    -0.38418    -0.10526
  augment     0.25757     0.23584     0.23295    -0.00641    -0.02486    -0.00681
  Kinetic    19.98145    16.94805    16.54322    -0.89834    -3.47570    -0.95217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06637    -0.56407    -0.63051    -0.14739    -0.57029    -0.15624
  in kB      -0.10633    -0.90375    -1.01019    -0.23615    -0.91371    -0.25032
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.103      -0.864      -0.971      -0.225      -0.953      -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
 -----------------------------------------------------------------------------------------------
   0.360E+01 0.132E+02 0.139E+02   -.415E+01 -.151E+02 -.160E+02   0.817E+00 0.298E+01 0.316E+01   -.318E-04 -.113E-03 -.134E-03
   -.360E+01 -.132E+02 -.139E+02   0.415E+01 0.151E+02 0.160E+02   -.817E+00 -.298E+01 -.316E+01   -.335E-04 -.124E-03 -.136E-03
 -----------------------------------------------------------------------------------------------
   0.909E-04 0.332E-03 0.370E-03   0.000E+00 0.000E+00 0.000E+00   0.775E-05 0.278E-04 0.345E-04   -.653E-04 -.237E-03 -.270E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92610      4.73023      4.71406         0.272710      0.994834      1.054353
      5.07390      5.26977      5.28594        -0.272677     -0.994711     -1.054219
 -----------------------------------------------------------------------------------
    total drift:                                0.000033      0.000123      0.000134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353711 eV

  energy  without entropy=       -6.73353711  energy(sigma->0) =       -6.73353711
 d Force =-0.1586461E-05[-0.228E-03, 0.225E-03]  d Energy = 0.2324392E-05-0.391E-05
 d Force = 0.1856429E-05[ 0.345E-02,-0.344E-02]  d Ewald  = 0.1856335E-05 0.941E-10
 


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


    POTLOK:  cpu time      0.1623: real time      0.1623


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.025333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.97 K)
  nose potential ES     =        -0.001057
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3587: real time      1.3605


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0764
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1167: real time      0.1170
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4318: real time      0.4322

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5282569E-05  (-0.1573062E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.57326E-04    rms(broyden)= 0.57266E-04
  rms(prec ) = 0.84220E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767826
  -Hartree energ DENC   =       -26.55783987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633345
  PAW double counting   =        20.28257187      -20.32755777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840411
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353175 eV

  energy without entropy =       -6.73353175  energy(sigma->0) =       -6.73353175


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1681: real time      0.1681

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6898302E-06  (-0.5588593E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767826
  -Hartree energ DENC   =       -26.55780661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632757
  PAW double counting   =        20.28251692      -20.32750264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843237
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353244 eV

  energy without entropy =       -6.73353244  energy(sigma->0) =       -6.73353244


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3366
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3999     alpha+bet : -0.0552

 val. band max:      -10.0742161846   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1794715568   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8947446278
 Fermi energy:        -9.9976816668

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1795      0.00000
      3       0.2070      0.00000
      4       0.9292      0.00000
      5       0.9391      0.00000
      6       1.3364      0.00000
      7       1.3548      0.00000
      8       1.3806      0.00000
      9       1.8392      0.00000
     10       2.2428      0.00000
     11       2.2582      0.00000
     12       2.6816      0.00000
     13       2.7027      0.00000
     14       2.7354      0.00000
     15       2.8204      0.00000
     16       2.8612      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.010  -0.010  -0.003
 -0.005  -0.010  -0.333   0.008   0.002
 -0.005  -0.010   0.008  -0.333   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.222   0.226   0.061
 -0.406   0.059  -0.032  -0.033  -0.009
  0.222  -0.032   0.018   0.018   0.005
  0.226  -0.033   0.018   0.018   0.005
  0.061  -0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1299: real time      0.1299
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1137: real time      0.1138
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.09294     5.80341     6.13720     2.32481     8.65071     2.36982
  Hartree     8.13848     9.18754     9.23187     0.30300     1.12744     0.30887
  E(xc)      -5.83893    -5.74050    -5.73633     0.02915     0.10848     0.02972
  Local     -15.40964   -21.44539   -21.70052    -1.76617    -6.57185    -1.80036
  n-local    -5.10386    -5.45246    -5.46720    -0.10326    -0.38422    -0.10526
  augment     0.25749     0.23489     0.23394    -0.00667    -0.02486    -0.00681
  Kinetic    19.97166    16.81721    16.68390    -0.93413    -3.47606    -0.95221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06798    -0.58556    -0.60740    -0.15327    -0.57035    -0.15624
  in kB      -0.10891    -0.93817    -0.97315    -0.24556    -0.91380    -0.25032
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.106      -0.900      -0.933      -0.235      -0.953      -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
 -----------------------------------------------------------------------------------------------
   0.367E+01 0.134E+02 0.137E+02   -.423E+01 -.154E+02 -.157E+02   0.833E+00 0.304E+01 0.310E+01   0.254E-04 0.845E-04 0.109E-03
   -.367E+01 -.134E+02 -.137E+02   0.423E+01 0.154E+02 0.157E+02   -.833E+00 -.304E+01 -.310E+01   0.303E-04 0.117E-03 0.102E-03
 -----------------------------------------------------------------------------------------------
   -.759E-04 -.276E-03 -.288E-03   0.000E+00 0.000E+00 0.000E+00   -.681E-05 -.246E-04 -.274E-04   0.558E-04 0.201E-03 0.210E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92464      4.72490      4.71957         0.278070      1.014355      1.033960
      5.07536      5.27510      5.28043        -0.278097     -1.014455     -1.034065
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000100     -0.000105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353244 eV

  energy  without entropy=       -6.73353244  energy(sigma->0) =       -6.73353244
 d Force =-0.1252122E-05[-0.225E-03, 0.223E-03]  d Energy =-0.4670945E-05 0.342E-05
 d Force = 0.1196604E-05[ 0.342E-02,-0.342E-02]  d Ewald  = 0.1196390E-05 0.214E-09
 


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


    POTLOK:  cpu time      0.1568: 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  =        -6.733532  see above
  kinetic energy EKIN   =         0.025142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.76 K)
  nose potential ES     =        -0.000863
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0782: real time      0.0782
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      1.3454: real time      1.3473


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0664: real time      0.0667
     EDDAV:  cpu time      0.0498: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1165
    MIXING:  cpu time      0.1213: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4310

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5573861E-05  (-0.1283628E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.44404E-04    rms(broyden)= 0.44331E-04
  rms(prec ) = 0.91905E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767772
  -Hartree energ DENC   =       -26.55781464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633481
  PAW double counting   =        20.28250312      -20.32748898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842464
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352618 eV

  energy without entropy =       -6.73352618  energy(sigma->0) =       -6.73352618


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4016: real time      0.4018

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1423627E-05  (-0.1515899E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.28086E-04    rms(broyden)= 0.28081E-04
  rms(prec ) = 0.72991E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2285
  2.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767772
  -Hartree energ DENC   =       -26.55784152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633715
  PAW double counting   =        20.28253198      -20.32751788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840148
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352760 eV

  energy without entropy =       -6.73352760  energy(sigma->0) =       -6.73352760


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      0.0672: real time      0.0675
     EDDAV:  cpu time      0.0503: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1101
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4085: real time      0.4093

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3338170E-05  (-0.3742851E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.16608E-04    rms(broyden)= 0.16608E-04
  rms(prec ) = 0.48060E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4848
  1.3396  1.6300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767772
  -Hartree energ DENC   =       -26.55785789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633548
  PAW double counting   =        20.28247181      -20.32745775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353094 eV

  energy without entropy =       -6.73353094  energy(sigma->0) =       -6.73353094


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1183: real time      0.1183
    MIXING:  cpu time      0.1258: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time      0.4178: real time      0.4180

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1244814E-05  (-0.7059882E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.82454E-05    rms(broyden)= 0.82454E-05
  rms(prec ) = 0.36176E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2823
  6.9183  1.1069  1.8216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767772
  -Hartree energ DENC   =       -26.55785845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633411
  PAW double counting   =        20.28247200      -20.32745791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838607
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353218 eV

  energy without entropy =       -6.73353218  energy(sigma->0) =       -6.73353218


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1181: real time      0.1181
    MIXING:  cpu time      0.1265: real time      0.1265
    --------------------------------------------
      LOOP:  cpu time      0.4186: real time      0.4187

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3543461E-05  (-0.1548515E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.19813E-05    rms(broyden)= 0.19812E-05
  rms(prec ) = 0.26000E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1786
  8.5607  1.5929  1.5929  0.9679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767772
  -Hartree energ DENC   =       -26.55786836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633102
  PAW double counting   =        20.28243816      -20.32742403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353573 eV

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


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




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0673: real time      0.0673
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1676: real time      0.1676

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3763859E-08  (-0.1853451E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767772
  -Hartree energ DENC   =       -26.55786782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633099
  PAW double counting   =        20.28244534      -20.32743121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837717
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353573 eV

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


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3849     alpha+bet : -0.0552

 val. band max:      -10.0741885864   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664998065   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9076887799
 Fermi energy:        -9.9976101615

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1665      0.00000
      3       0.2067      0.00000
      4       0.9337      0.00000
      5       0.9419      0.00000
      6       1.3610      0.00000
      7       1.3694      0.00000
      8       1.3951      0.00000
      9       1.8604      0.00000
     10       2.2685      0.00000
     11       2.2762      0.00000
     12       2.6858      0.00000
     13       2.7071      0.00000
     14       2.7419      0.00000
     15       2.8549      0.00000
     16       2.8686      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.010  -0.010  -0.003
 -0.005  -0.010  -0.333   0.008   0.002
 -0.005  -0.010   0.008  -0.333   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.226   0.221   0.062
 -0.406   0.059  -0.033  -0.032  -0.009
  0.226  -0.033   0.018   0.018   0.005
  0.221  -0.032   0.018   0.018   0.005
  0.062  -0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1364: real time      0.1364
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1169: real time      0.1170
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1288: real time      0.1288
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06854     6.12952     5.78670     2.41348     8.63850     2.36634
  Hartree     8.14171     9.23085     9.18530     0.31456     1.12585     0.30842
  E(xc)      -5.83863    -5.73643    -5.74071     0.03026     0.10833     0.02967
  Local     -15.42828   -21.69464   -21.43259    -1.83353    -6.56257    -1.79772
  n-local    -5.10494    -5.46686    -5.45172    -0.10720    -0.38368    -0.10511
  augment     0.25741     0.23396     0.23494    -0.00693    -0.02482    -0.00679
  Kinetic    19.96191    16.68693    16.82388    -0.96976    -3.47115    -0.95082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06960    -0.60693    -0.58446    -0.15912    -0.56954    -0.15601
  in kB      -0.11151    -0.97241    -0.93641    -0.25493    -0.91251    -0.24995
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.109      -0.936      -0.895      -0.245      -0.951      -0.261

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.374E+01 0.137E+02 0.134E+02   -.431E+01 -.157E+02 -.154E+02   0.849E+00 0.310E+01 0.304E+01   0.944E-06 0.359E-05 0.352E-05
   -.374E+01 -.137E+02 -.134E+02   0.431E+01 0.157E+02 0.154E+02   -.849E+00 -.310E+01 -.304E+01   0.454E-06 0.194E-05 0.246E-05
 -----------------------------------------------------------------------------------------------
   -.181E-05 -.617E-05 -.644E-05   0.000E+00 0.000E+00 0.000E+00   -.152E-06 -.459E-06 -.488E-06   0.140E-05 0.553E-05 0.598E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92322      4.71969      4.72517         0.283324      1.033556      1.013409
      5.07678      5.28031      5.27483        -0.283325     -1.033557     -1.013410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000001


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



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

  energy  without entropy=       -6.73353573  energy(sigma->0) =       -6.73353573
 d Force =-0.5502423E-06[-0.223E-03, 0.222E-03]  d Energy = 0.3290144E-05-0.384E-05
 d Force = 0.5424427E-06[ 0.339E-02,-0.339E-02]  d Ewald  = 0.5421068E-06 0.336E-09
 


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


    POTLOK:  cpu time      0.1584: real time      0.1590


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.024965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.70 K)
  nose potential ES     =        -0.000680
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      3.0061: real time      3.0104


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0785
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4328: real time      0.4329

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1164695E-04  (-0.8262030E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.28667E-04    rms(broyden)= 0.28606E-04
  rms(prec ) = 0.96744E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767782
  -Hartree energ DENC   =       -26.55792644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634488
  PAW double counting   =        20.28195630      -20.32694215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832093
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352408 eV

  energy without entropy =       -6.73352408  energy(sigma->0) =       -6.73352408


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1286: real time      0.1286
    MIXING:  cpu time      0.1256: real time      0.1257
    --------------------------------------------
      LOOP:  cpu time      0.4207: real time      0.4209

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1772548E-05  (-0.9734638E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.23184E-04    rms(broyden)= 0.23180E-04
  rms(prec ) = 0.84723E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9237
  2.9237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767782
  -Hartree energ DENC   =       -26.55791772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634255
  PAW double counting   =        20.28196506      -20.32695091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832909
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352585 eV

  energy without entropy =       -6.73352585  energy(sigma->0) =       -6.73352585


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    SETDIJ:  cpu time      0.0733: real time      0.0733
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1185: real time      0.1185
    MIXING:  cpu time      0.1259: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time      0.4250: real time      0.4251

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8226871E-05  (-0.1987711E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.31946E-04    rms(broyden)= 0.31945E-04
  rms(prec ) = 0.47134E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5642
  0.9029  2.2255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767782
  -Hartree energ DENC   =       -26.55789411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633513
  PAW double counting   =        20.28208439      -20.32707026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835348
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353408 eV

  energy without entropy =       -6.73353408  energy(sigma->0) =       -6.73353408


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0435: real time      0.0435
       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) : 0.7120903E-08  (-0.1291305E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767782
  -Hartree energ DENC   =       -26.55789301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633497
  PAW double counting   =        20.28207358      -20.32705944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835441
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353407 eV

  energy without entropy =       -6.73353407  energy(sigma->0) =       -6.73353407


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3951     alpha+bet : -0.0552

 val. band max:      -10.0741772069   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1752993825   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8988778244
 Fermi energy:        -9.9976704544

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1753      0.00000
      3       0.2067      0.00000
      4       0.9311      0.00000
      5       0.9393      0.00000
      6       1.3436      0.00000
      7       1.3608      0.00000
      8       1.3852      0.00000
      9       1.8482      0.00000
     10       2.2527      0.00000
     11       2.2611      0.00000
     12       2.6835      0.00000
     13       2.7047      0.00000
     14       2.7375      0.00000
     15       2.8279      0.00000
     16       2.8565      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.011  -0.010  -0.003
 -0.005  -0.011  -0.333   0.008   0.002
 -0.005  -0.010   0.008  -0.334   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.230   0.217   0.063
 -0.406   0.059  -0.033  -0.032  -0.009
  0.230  -0.033   0.019   0.018   0.005
  0.217  -0.032   0.018   0.017   0.005
  0.063  -0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1146: real time      0.1146
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1218: 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      -2.04429     6.45382     5.43814     2.50163     8.61334     2.35931
  Hartree     8.14493     9.27393     9.13900     0.32605     1.12257     0.30750
  E(xc)      -5.83833    -5.73239    -5.74506     0.03137     0.10801     0.02958
  Local     -15.44681   -21.94252   -21.16617    -1.90050    -6.54346    -1.79238
  n-local    -5.10601    -5.48118    -5.43633    -0.11112    -0.38256    -0.10480
  augment     0.25734     0.23304     0.23595    -0.00719    -0.02475    -0.00677
  Kinetic    19.95222    16.55739    16.96311    -1.00518    -3.46104    -0.94799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07120    -0.62817    -0.56162    -0.16493    -0.56788    -0.15554
  in kB      -0.11408    -1.00644    -0.89982    -0.26425    -0.90985    -0.24920
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.112      -0.972      -0.857      -0.255      -0.948      -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
 -----------------------------------------------------------------------------------------------
   0.381E+01 0.139E+02 0.131E+02   -.439E+01 -.160E+02 -.151E+02   0.864E+00 0.316E+01 0.298E+01   -.258E-04 -.920E-04 -.995E-04
   -.381E+01 -.139E+02 -.131E+02   0.439E+01 0.160E+02 0.151E+02   -.864E+00 -.316E+01 -.298E+01   -.273E-04 -.108E-03 -.914E-04
 -----------------------------------------------------------------------------------------------
   0.704E-04 0.262E-03 0.248E-03   0.000E+00 0.000E+00 0.000E+00   0.632E-05 0.249E-04 0.233E-04   -.531E-04 -.200E-03 -.191E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92183      4.71461      4.73085         0.288438      1.052303      0.992527
      5.07817      5.28539      5.26915        -0.288414     -1.052216     -0.992447
 -----------------------------------------------------------------------------------
    total drift:                                0.000024      0.000087      0.000080


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353407 eV

  energy  without entropy=       -6.73353407  energy(sigma->0) =       -6.73353407
 d Force = 0.1871691E-06[-0.221E-03, 0.221E-03]  d Energy =-0.1658412E-05 0.185E-05
 d Force =-0.1027352E-06[ 0.337E-02,-0.337E-02]  d Ewald  =-0.1031861E-06 0.451E-09
 


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


    POTLOK:  cpu time      0.1587: real time      0.1591


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.024803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.83 K)
  nose potential ES     =        -0.000512
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0091: real time      0.0091
     LOOP+:  cpu time      2.1952: real time      2.1979


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0672: real time      0.0673
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1181: real time      0.1181
    MIXING:  cpu time      0.1236: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4368: real time      0.4371

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4964794E-06  (-0.1454626E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.22508E-04    rms(broyden)= 0.22418E-04
  rms(prec ) = 0.35198E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767856
  -Hartree energ DENC   =       -26.55781674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632668
  PAW double counting   =        20.28130576      -20.32629134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842392
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353458 eV

  energy without entropy =       -6.73353458  energy(sigma->0) =       -6.73353458


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3442895E-06  (-0.7999702E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767856
  -Hartree energ DENC   =       -26.55783947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632969
  PAW double counting   =        20.28131719      -20.32630293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840439
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353492 eV

  energy without entropy =       -6.73353492  energy(sigma->0) =       -6.73353492


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3957     alpha+bet : -0.0552

 val. band max:      -10.0742021926   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1755714216   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8986307710
 Fermi energy:        -9.9976472842

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1756      0.00000
      3       0.2068      0.00000
      4       0.9308      0.00000
      5       0.9399      0.00000
      6       1.3449      0.00000
      7       1.3589      0.00000
      8       1.3834      0.00000
      9       1.8467      0.00000
     10       2.2456      0.00000
     11       2.2626      0.00000
     12       2.6829      0.00000
     13       2.7045      0.00000
     14       2.7369      0.00000
     15       2.8303      0.00000
     16       2.8647      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.011  -0.010  -0.003
 -0.005  -0.011  -0.332   0.008   0.002
 -0.005  -0.010   0.008  -0.334   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.234   0.212   0.064
 -0.406   0.059  -0.034  -0.031  -0.009
  0.234  -0.034   0.020   0.018   0.005
  0.212  -0.031   0.018   0.016   0.005
  0.064  -0.009   0.005   0.005   0.001


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


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1217: real time      0.1217
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.02021     6.77595     5.09193     2.58918     8.57541     2.34878
  Hartree     8.14814     9.31674     9.09300     0.33746     1.11763     0.30613
  E(xc)      -5.83802    -5.72837    -5.74936     0.03247     0.10753     0.02945
  Local     -15.46522   -22.18877   -20.90155    -1.96700    -6.51465    -1.78438
  n-local    -5.10708    -5.49540    -5.42105    -0.11500    -0.38088    -0.10433
  augment     0.25727     0.23214     0.23696    -0.00744    -0.02465    -0.00674
  Kinetic    19.94261    16.42870    17.10146    -1.04036    -3.44580    -0.94376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07277    -0.64927    -0.53886    -0.17071    -0.56540    -0.15485
  in kB      -0.11659    -1.04025    -0.86335    -0.27350    -0.90587    -0.24809
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.114      -1.008      -0.819      -0.265      -0.944      -0.258

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.388E+01 0.142E+02 0.128E+02   -.446E+01 -.163E+02 -.148E+02   0.879E+00 0.321E+01 0.291E+01   0.932E-05 0.202E-04 0.332E-04
   -.388E+01 -.142E+02 -.128E+02   0.446E+01 0.163E+02 0.148E+02   -.879E+00 -.321E+01 -.291E+01   0.124E-04 0.400E-04 0.291E-04
 -----------------------------------------------------------------------------------------------
   -.280E-04 -.855E-04 -.842E-04   0.000E+00 0.000E+00 0.000E+00   -.359E-05 -.598E-05 -.763E-05   0.217E-04 0.602E-04 0.623E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92048      4.70965      4.73661         0.293383      1.070516      0.971232
      5.07952      5.29035      5.26339        -0.293393     -1.070547     -0.971261
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000031     -0.000030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353492 eV

  energy  without entropy=       -6.73353492  energy(sigma->0) =       -6.73353492
 d Force = 0.7095074E-06[-0.219E-03, 0.220E-03]  d Energy = 0.8478898E-06-0.138E-06
 d Force =-0.7359368E-06[ 0.335E-02,-0.335E-02]  d Ewald  =-0.7365020E-06 0.565E-09
 


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


    POTLOK:  cpu time      0.1581: real time      0.1581


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.024660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.16 K)
  nose potential ES     =        -0.000361
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3492: real time      1.3509


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0777
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1190: real time      0.1190
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2446650E-05  (-0.1258994E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.48213E-04    rms(broyden)= 0.48161E-04
  rms(prec ) = 0.73996E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767991
  -Hartree energ DENC   =       -26.55790961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634512
  PAW double counting   =        20.28040845      -20.32539486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353213 eV

  energy without entropy =       -6.73353213  energy(sigma->0) =       -6.73353213


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0433: real time      0.0433
       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) :-0.7834031E-06  (-0.1945283E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767991
  -Hartree energ DENC   =       -26.55784699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633466
  PAW double counting   =        20.28031965      -20.32530562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353291 eV

  energy without entropy =       -6.73353291  energy(sigma->0) =       -6.73353291


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4011     alpha+bet : -0.0552

 val. band max:      -10.0742004749   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1807738170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8934266580
 Fermi energy:        -9.9976777404

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1808      0.00000
      3       0.2067      0.00000
      4       0.9287      0.00000
      5       0.9389      0.00000
      6       1.3372      0.00000
      7       1.3517      0.00000
      8       1.3790      0.00000
      9       1.8400      0.00000
     10       2.2377      0.00000
     11       2.2563      0.00000
     12       2.6806      0.00000
     13       2.7025      0.00000
     14       2.7343      0.00000
     15       2.8208      0.00000
     16       2.8592      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005  -0.005  -0.001
 -4.033  -6.864  -0.011  -0.010  -0.003
 -0.005  -0.011  -0.332   0.008   0.002
 -0.005  -0.010   0.008  -0.334   0.002
 -0.001  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.238   0.207   0.065
 -0.406   0.059  -0.035  -0.030  -0.009
  0.238  -0.035   0.020   0.018   0.006
  0.207  -0.030   0.018   0.015   0.005
  0.065  -0.009   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1317: real time      0.1317
    FORLOC:  cpu time      0.0095: real time      0.0095
    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      0.1222: 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      -1.99633     7.09557     4.74845     2.67601     8.52484     2.33477
  Hartree     8.15131     9.35920     9.04736     0.34878     1.11104     0.30430
  E(xc)      -5.83773    -5.72440    -5.75365     0.03356     0.10690     0.02928
  Local     -15.48348   -22.43307   -20.63899    -2.03297    -6.47623    -1.77374
  n-local    -5.10814    -5.50952    -5.40589    -0.11886    -0.37863    -0.10371
  augment     0.25719     0.23124     0.23796    -0.00769    -0.02450    -0.00670
  Kinetic    19.93306    16.30100    17.23868    -1.07525    -3.42548    -0.93813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07437    -0.67023    -0.51633    -0.17642    -0.56205    -0.15393
  in kB      -0.11915    -1.07383    -0.82726    -0.28266    -0.90051    -0.24662
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.117      -1.043      -0.782      -0.274      -0.938      -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
 -----------------------------------------------------------------------------------------------
   0.394E+01 0.144E+02 0.126E+02   -.454E+01 -.166E+02 -.145E+02   0.894E+00 0.326E+01 0.285E+01   -.264E-04 -.927E-04 -.702E-04
   -.394E+01 -.144E+02 -.126E+02   0.454E+01 0.166E+02 0.145E+02   -.894E+00 -.326E+01 -.285E+01   -.257E-04 -.734E-04 -.923E-04
 -----------------------------------------------------------------------------------------------
   0.685E-04 0.229E-03 0.216E-03   0.000E+00 0.000E+00 0.000E+00   0.772E-05 0.193E-04 0.211E-04   -.520E-04 -.166E-03 -.162E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91916      4.70481      4.74246         0.298236      1.088404      0.949673
      5.08084      5.29519      5.25754        -0.298211     -1.088321     -0.949599
 -----------------------------------------------------------------------------------
    total drift:                                0.000024      0.000082      0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353291 eV

  energy  without entropy=       -6.73353291  energy(sigma->0) =       -6.73353291
 d Force = 0.6589716E-06[-0.218E-03, 0.220E-03]  d Energy =-0.2007537E-05 0.267E-05
 d Force =-0.1354438E-05[ 0.333E-02,-0.333E-02]  d Ewald  =-0.1355109E-05 0.672E-09
 


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


    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  =        -6.733533  see above
  kinetic energy EKIN   =         0.024535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.72 K)
  nose potential ES     =        -0.000230
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709210 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0794: real time      0.0794
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0089
     LOOP+:  cpu time      1.3450: real time      1.3467


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0776
    SETDIJ:  cpu time      0.0677: real time      0.0677
     EDDAV:  cpu time      0.0509: real time      0.0509
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1184: real time      0.1184
    MIXING:  cpu time      0.1216: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4362: real time      0.4363

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4414365E-07  (-0.1086112E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.56247E-04    rms(broyden)= 0.56207E-04
  rms(prec ) = 0.83773E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768188
  -Hartree energ DENC   =       -26.55778889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632667
  PAW double counting   =        20.27923241      -20.32421781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845286
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353217 eV

  energy without entropy =       -6.73353217  energy(sigma->0) =       -6.73353217


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7300873E-06  (-0.3360690E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768188
  -Hartree energ DENC   =       -26.55785009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633475
  PAW double counting   =        20.27930977      -20.32429553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353290 eV

  energy without entropy =       -6.73353290  energy(sigma->0) =       -6.73353290


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4007     alpha+bet : -0.0552

 val. band max:      -10.0742000575   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1804609890   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8937390686
 Fermi energy:        -9.9976767432

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1805      0.00000
      3       0.2066      0.00000
      4       0.9288      0.00000
      5       0.9389      0.00000
      6       1.3384      0.00000
      7       1.3516      0.00000
      8       1.3796      0.00000
      9       1.8409      0.00000
     10       2.2376      0.00000
     11       2.2569      0.00000
     12       2.6806      0.00000
     13       2.7027      0.00000
     14       2.7344      0.00000
     15       2.8221      0.00000
     16       2.8593      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.005  -0.002
 -4.033  -6.864  -0.011  -0.009  -0.003
 -0.006  -0.011  -0.332   0.008   0.002
 -0.005  -0.009   0.008  -0.335   0.002
 -0.002  -0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.242   0.203   0.066
 -0.406   0.059  -0.035  -0.030  -0.010
  0.242  -0.035   0.021   0.018   0.006
  0.203  -0.030   0.018   0.015   0.005
  0.066  -0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1329: real time      0.1330
    FORLOC:  cpu time      0.0093: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1216: real time      0.1216
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.97268     7.41233     4.40804     2.76206     8.46179     2.31735
  Hartree     8.15446     9.40129     9.00215     0.35999     1.10282     0.30203
  E(xc)      -5.83743    -5.72045    -5.75789     0.03463     0.10611     0.02906
  Local     -15.50156   -22.67521   -20.37880    -2.09834    -6.42834    -1.76051
  n-local    -5.10919    -5.52351    -5.39086    -0.12268    -0.37583    -0.10293
  augment     0.25712     0.23035     0.23895    -0.00793    -0.02432    -0.00666
  Kinetic    19.92364    16.17447    17.37468    -1.10982    -3.40015    -0.93113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07591    -0.69097    -0.49400    -0.18209    -0.55791    -0.15278
  in kB      -0.12161    -1.10705    -0.79148    -0.29174    -0.89387    -0.24479
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.119      -1.077      -0.745      -0.284      -0.931      -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
 -----------------------------------------------------------------------------------------------
   0.400E+01 0.146E+02 0.123E+02   -.461E+01 -.168E+02 -.141E+02   0.908E+00 0.332E+01 0.278E+01   0.298E-04 0.934E-04 0.106E-03
   -.400E+01 -.146E+02 -.123E+02   0.461E+01 0.168E+02 0.141E+02   -.908E+00 -.332E+01 -.278E+01   0.326E-04 0.121E-03 0.909E-04
 -----------------------------------------------------------------------------------------------
   -.830E-04 -.298E-03 -.263E-03   0.000E+00 0.000E+00 0.000E+00   -.792E-05 -.265E-04 -.259E-04   0.624E-04 0.214E-03 0.197E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91787      4.70009      4.74838         0.302946      1.105748      0.927692
      5.08213      5.29991      5.25162        -0.302975     -1.105858     -0.927785
 -----------------------------------------------------------------------------------
    total drift:                               -0.000029     -0.000110     -0.000092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353290 eV

  energy  without entropy=       -6.73353290  energy(sigma->0) =       -6.73353290
 d Force =-0.2558995E-07[-0.218E-03, 0.218E-03]  d Energy =-0.9172219E-08-0.164E-07
 d Force =-0.1955848E-05[ 0.331E-02,-0.332E-02]  d Ewald  =-0.1966523E-05 0.107E-07
 


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


    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  =        -6.733533  see above
  kinetic energy EKIN   =         0.024432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.52 K)
  nose potential ES     =        -0.000121
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709210 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      0.0852: real time      0.0852
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3632: real time      1.3648


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4291: real time      0.4292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2912348E-05  (-0.9141854E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.57815E-04    rms(broyden)= 0.57771E-04
  rms(prec ) = 0.76036E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768442
  -Hartree energ DENC   =       -26.55791819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633940
  PAW double counting   =        20.27811866      -20.32310484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834097
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353509 eV

  energy without entropy =       -6.73353509  energy(sigma->0) =       -6.73353509


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0432: real time      0.0432
       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) :-0.1563261E-06  (-0.1498730E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768442
  -Hartree energ DENC   =       -26.55788880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633491
  PAW double counting   =        20.27808550      -20.32307146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353524 eV

  energy without entropy =       -6.73353524  energy(sigma->0) =       -6.73353524


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3917     alpha+bet : -0.0552

 val. band max:      -10.0741831192   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1721603345   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9020227847
 Fermi energy:        -9.9976138919

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1722      0.00000
      3       0.2068      0.00000
      4       0.9321      0.00000
      5       0.9402      0.00000
      6       1.3519      0.00000
      7       1.3617      0.00000
      8       1.3878      0.00000
      9       1.8528      0.00000
     10       2.2508      0.00000
     11       2.2682      0.00000
     12       2.6842      0.00000
     13       2.7062      0.00000
     14       2.7383      0.00000
     15       2.8370      0.00000
     16       2.8671      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.005  -0.002
 -4.033  -6.864  -0.011  -0.009  -0.003
 -0.006  -0.011  -0.332   0.007   0.003
 -0.005  -0.009   0.007  -0.335   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.245   0.198   0.067
 -0.406   0.059  -0.036  -0.029  -0.010
  0.245  -0.036   0.022   0.017   0.006
  0.198  -0.029   0.017   0.014   0.005
  0.067  -0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1433: real time      0.1434
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1233: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.94928     7.72591     4.07105     2.84722     8.38641     2.29654
  Hartree     8.15756     9.44294     8.95737     0.37109     1.09300     0.29932
  E(xc)      -5.83714    -5.71654    -5.76210     0.03570     0.10517     0.02880
  Local     -15.51944   -22.91489   -20.12121    -2.16303    -6.37106    -1.74470
  n-local    -5.11022    -5.53735    -5.37598    -0.12646    -0.37248    -0.10201
  augment     0.25705     0.22947     0.23991    -0.00817    -0.02410    -0.00659
  Kinetic    19.91426    16.04919    17.50926    -1.14404    -3.36985    -0.92276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07747    -0.71151    -0.47195    -0.18770    -0.55293    -0.15140
  in kB      -0.12413    -1.13997    -0.75615    -0.30072    -0.88589    -0.24257
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.122      -1.112      -0.708      -0.293      -0.923      -0.253

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.407E+01 0.148E+02 0.120E+02   -.468E+01 -.171E+02 -.138E+02   0.922E+00 0.337E+01 0.272E+01   -.299E-04 -.112E-03 -.907E-04
   -.407E+01 -.148E+02 -.120E+02   0.468E+01 0.171E+02 0.138E+02   -.922E+00 -.337E+01 -.272E+01   -.318E-04 -.113E-03 -.104E-03
 -----------------------------------------------------------------------------------------------
   0.897E-04 0.321E-03 0.258E-03   0.000E+00 0.000E+00 0.000E+00   0.826E-05 0.294E-04 0.230E-04   -.616E-04 -.225E-03 -.195E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91662      4.69549      4.75439         0.307591      1.122832      0.905578
      5.08338      5.30451      5.24561        -0.307554     -1.122707     -0.905491
 -----------------------------------------------------------------------------------
    total drift:                                0.000036      0.000125      0.000086


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353524 eV

  energy  without entropy=       -6.73353524  energy(sigma->0) =       -6.73353524
 d Force =-0.7956669E-06[-0.218E-03, 0.216E-03]  d Energy = 0.2338586E-05-0.313E-05
 d Force =-0.2537775E-05[ 0.330E-02,-0.330E-02]  d Ewald  =-0.2538650E-05 0.876E-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  =        -6.733535  see above
  kinetic energy EKIN   =         0.024349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.56 K)
  nose potential ES     =        -0.000034
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0828: real time      0.0828
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3518: real time      1.3537


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0757
    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      0.1205: real time      0.1205
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4351: real time      0.4351

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2762662E-05  (-0.7614653E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.47239E-04    rms(broyden)= 0.47176E-04
  rms(prec ) = 0.66817E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768752
  -Hartree energ DENC   =       -26.55787122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633042
  PAW double counting   =        20.27682461      -20.32181022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353232 eV

  energy without entropy =       -6.73353232  energy(sigma->0) =       -6.73353232


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3610743E-06  (-0.2150887E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768752
  -Hartree energ DENC   =       -26.55786794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633001
  PAW double counting   =        20.27682283      -20.32180846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838307
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353269 eV

  energy without entropy =       -6.73353269  energy(sigma->0) =       -6.73353269


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3952     alpha+bet : -0.0552

 val. band max:      -10.0741915332   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1753006117   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8988909214
 Fermi energy:        -9.9976751147

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1753      0.00000
      3       0.2071      0.00000
      4       0.9312      0.00000
      5       0.9385      0.00000
      6       1.3405      0.00000
      7       1.3618      0.00000
      8       1.3873      0.00000
      9       1.8453      0.00000
     10       2.2553      0.00000
     11       2.2635      0.00000
     12       2.6834      0.00000
     13       2.7056      0.00000
     14       2.7371      0.00000
     15       2.8249      0.00000
     16       2.8582      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.009  -0.003
 -0.006  -0.012  -0.331   0.007   0.003
 -0.004  -0.009   0.007  -0.335   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.249   0.193   0.068
 -0.406   0.059  -0.036  -0.028  -0.010
  0.249  -0.036   0.022   0.017   0.006
  0.193  -0.028   0.017   0.013   0.005
  0.068  -0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1369: real time      0.1369
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0162: real time      0.0163
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.92614     8.03602     3.73780     2.93142     8.29883     2.27240
  Hartree     8.16063     9.48413     8.91311     0.38206     1.08158     0.29618
  E(xc)      -5.83685    -5.71266    -5.76625     0.03676     0.10407     0.02849
  Local     -15.53713   -23.15192   -19.86650    -2.22700    -6.30454    -1.72636
  n-local    -5.11124    -5.55105    -5.36128    -0.13020    -0.36860    -0.10094
  augment     0.25698     0.22859     0.24085    -0.00842    -0.02385    -0.00652
  Kinetic    19.90503    15.92535    17.64236    -1.17788    -3.33467    -0.91306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07897    -0.73180    -0.45015    -0.19326    -0.54716    -0.14981
  in kB      -0.12652    -1.17247    -0.72122    -0.30963    -0.87665    -0.24003
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.125      -1.146      -0.672      -0.302      -0.913      -0.250

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.413E+01 0.151E+02 0.117E+02   -.475E+01 -.173E+02 -.134E+02   0.935E+00 0.342E+01 0.265E+01   0.260E-04 0.101E-03 0.682E-04
   -.413E+01 -.151E+02 -.117E+02   0.475E+01 0.173E+02 0.134E+02   -.935E+00 -.342E+01 -.265E+01   0.282E-04 0.973E-04 0.874E-04
 -----------------------------------------------------------------------------------------------
   -.741E-04 -.265E-03 -.211E-03   0.000E+00 0.000E+00 0.000E+00   -.692E-05 -.239E-04 -.196E-04   0.542E-04 0.199E-03 0.156E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91540      4.69101      4.76048         0.312061      1.139277      0.883007
      5.08460      5.30899      5.23952        -0.312087     -1.139368     -0.883082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000091     -0.000075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353269 eV

  energy  without entropy=       -6.73353269  energy(sigma->0) =       -6.73353269
 d Force =-0.1484259E-05[-0.218E-03, 0.215E-03]  d Energy =-0.2557914E-05 0.107E-05
 d Force =-0.3098007E-05[ 0.329E-02,-0.330E-02]  d Ewald  =-0.3098977E-05 0.970E-09
 


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


    POTLOK:  cpu time      0.1556: real time      0.1557


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


           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  =        -6.733533  see above
  kinetic energy EKIN   =         0.024290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.87 K)
  nose potential ES     =         0.000027
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0820: real time      0.0820
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3521: real time      1.3537


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    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      0.1189: real time      0.1189
    MIXING:  cpu time      0.1224: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4343

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5983362E-05  (-0.8912649E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.42939E-04    rms(broyden)= 0.42877E-04
  rms(prec ) = 0.79653E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769115
  -Hartree energ DENC   =       -26.55791169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633853
  PAW double counting   =        20.27567727      -20.32066310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352634 eV

  energy without entropy =       -6.73352634  energy(sigma->0) =       -6.73352634


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




--------------------------------------- Iteration     49(   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      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9667960E-06  (-0.8427154E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769115
  -Hartree energ DENC   =       -26.55791979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633931
  PAW double counting   =        20.27568288      -20.32066877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833853
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352731 eV

  energy without entropy =       -6.73352731  energy(sigma->0) =       -6.73352731


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4014     alpha+bet : -0.0552

 val. band max:      -10.0741692642   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1812168155   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8929524486
 Fermi energy:        -9.9977004842

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1812      0.00000
      3       0.2074      0.00000
      4       0.9291      0.00000
      5       0.9361      0.00000
      6       1.3313      0.00000
      7       1.3549      0.00000
      8       1.3819      0.00000
      9       1.8355      0.00000
     10       2.2468      0.00000
     11       2.2577      0.00000
     12       2.6809      0.00000
     13       2.7031      0.00000
     14       2.7335      0.00000
     15       2.8145      0.00000
     16       2.8501      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.009  -0.003
 -0.006  -0.012  -0.331   0.007   0.003
 -0.004  -0.009   0.007  -0.335   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.252   0.188   0.069
 -0.406   0.059  -0.037  -0.027  -0.010
  0.252  -0.037   0.023   0.017   0.006
  0.188  -0.027   0.017   0.013   0.005
  0.069  -0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1404: real time      0.1404
    FORLOC:  cpu time      0.0108: real time      0.0108
    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      0.1198: 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      -1.90329     8.34236     3.40863     3.01458     8.19919     2.24495
  Hartree     8.16366     9.52482     8.86938     0.39290     1.06860     0.29260
  E(xc)      -5.83658    -5.70886    -5.77036     0.03780     0.10282     0.02815
  Local     -15.55459   -23.38607   -19.61489    -2.29017    -6.22884    -1.70551
  n-local    -5.11225    -5.56457    -5.34674    -0.13390    -0.36417    -0.09972
  augment     0.25692     0.22772     0.24177    -0.00866    -0.02356    -0.00645
  Kinetic    19.89590    15.80298    17.77384    -1.21129    -3.29463    -0.90203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08048    -0.75188    -0.42863    -0.19874    -0.54059    -0.14800
  in kB      -0.12894    -1.20464    -0.68675    -0.31842    -0.86613    -0.23713
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.127      -1.179      -0.636      -0.312      -0.902      -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
 -----------------------------------------------------------------------------------------------
   0.418E+01 0.153E+02 0.114E+02   -.482E+01 -.176E+02 -.131E+02   0.949E+00 0.346E+01 0.258E+01   -.228E-04 -.710E-04 -.763E-04
   -.418E+01 -.153E+02 -.114E+02   0.482E+01 0.176E+02 0.131E+02   -.949E+00 -.346E+01 -.258E+01   -.257E-04 -.104E-03 -.568E-04
 -----------------------------------------------------------------------------------------------
   0.650E-04 0.237E-03 0.181E-03   0.000E+00 0.000E+00 0.000E+00   0.611E-05 0.219E-04 0.176E-04   -.485E-04 -.175E-03 -.133E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91421      4.68665      4.76665         0.316471      1.155497      0.860300
      5.08579      5.31335      5.23335        -0.316449     -1.155413     -0.860234
 -----------------------------------------------------------------------------------
    total drift:                                0.000023      0.000084      0.000066


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352731 eV

  energy  without entropy=       -6.73352731  energy(sigma->0) =       -6.73352731
 d Force =-0.2174553E-05[-0.218E-03, 0.214E-03]  d Energy =-0.5377640E-05 0.320E-05
 d Force =-0.3634692E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.3635751E-05 0.106E-08
 


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


    POTLOK:  cpu time      0.1587: real time      0.1587


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733527  see above
  kinetic energy EKIN   =         0.024254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.46 K)
  nose potential ES     =         0.000063
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709209 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0802: real time      0.0802
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3525: real time      1.3542


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    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
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4289: real time      0.4291

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1260137E-06  (-0.1011782E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.53841E-04    rms(broyden)= 0.53796E-04
  rms(prec ) = 0.80855E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769530
  -Hartree energ DENC   =       -26.55791236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633778
  PAW double counting   =        20.27446148      -20.31944724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834760
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352621 eV

  energy without entropy =       -6.73352621  energy(sigma->0) =       -6.73352621


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0431: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6532808E-06  (-0.2913840E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769530
  -Hartree energ DENC   =       -26.55790495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633642
  PAW double counting   =        20.27447020      -20.31945597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835430
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352687 eV

  energy without entropy =       -6.73352687  energy(sigma->0) =       -6.73352687


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3366
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3986     alpha+bet : -0.0552

 val. band max:      -10.0741771480   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1783810186   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8957961294
 Fermi energy:        -9.9976841727

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1784      0.00000
      3       0.2075      0.00000
      4       0.9301      0.00000
      5       0.9369      0.00000
      6       1.3353      0.00000
      7       1.3588      0.00000
      8       1.3838      0.00000
      9       1.8391      0.00000
     10       2.2506      0.00000
     11       2.2610      0.00000
     12       2.6821      0.00000
     13       2.7042      0.00000
     14       2.7350      0.00000
     15       2.8194      0.00000
     16       2.8542      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.008  -0.003
 -0.006  -0.012  -0.331   0.007   0.003
 -0.004  -0.008   0.007  -0.336   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.256   0.183   0.070
 -0.406   0.059  -0.037  -0.027  -0.010
  0.256  -0.037   0.023   0.017   0.006
  0.183  -0.027   0.017   0.012   0.005
  0.070  -0.010   0.006   0.005   0.002


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


    CHARGE:  cpu time      0.1376: real time      0.1376
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1229: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.88076     8.64463     3.08383     3.09661     8.08761     2.21424
  Hartree     8.16666     9.56498     8.82623     0.40359     1.05405     0.28860
  E(xc)      -5.83629    -5.70508    -5.77441     0.03883     0.10142     0.02777
  Local     -15.57181   -23.61712   -19.36662    -2.35249    -6.14407    -1.68217
  n-local    -5.11325    -5.57792    -5.33241    -0.13754    -0.35922    -0.09835
  augment     0.25685     0.22685     0.24268    -0.00889    -0.02325    -0.00636
  Kinetic    19.88690    15.68222    17.90360    -1.24426    -3.24979    -0.88969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08196    -0.77170    -0.40736    -0.20414    -0.53324    -0.14598
  in kB      -0.13132    -1.23640    -0.65266    -0.32707    -0.85435    -0.23388
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.130      -1.212      -0.601      -0.321      -0.890      -0.243

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.424E+01 0.155E+02 0.111E+02   -.488E+01 -.178E+02 -.127E+02   0.961E+00 0.351E+01 0.251E+01   0.331E-04 0.128E-03 0.800E-04
   -.424E+01 -.155E+02 -.111E+02   0.488E+01 0.178E+02 0.127E+02   -.961E+00 -.351E+01 -.251E+01   0.307E-04 0.102E-03 0.930E-04
 -----------------------------------------------------------------------------------------------
   -.888E-04 -.314E-03 -.231E-03   0.000E+00 0.000E+00 0.000E+00   -.869E-05 -.285E-04 -.221E-04   0.637E-04 0.230E-03 0.173E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91305      4.68240      4.77291         0.320712      1.171113      0.837167
      5.08695      5.31760      5.22709        -0.320746     -1.171225     -0.837247
 -----------------------------------------------------------------------------------
    total drift:                               -0.000034     -0.000113     -0.000080


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352687 eV

  energy  without entropy=       -6.73352687  energy(sigma->0) =       -6.73352687
 d Force =-0.2752156E-05[-0.219E-03, 0.213E-03]  d Energy =-0.4395289E-06-0.231E-05
 d Force =-0.4145957E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.4147105E-05 0.115E-08
 


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


    POTLOK:  cpu time      0.1640: real time      0.1640


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733527  see above
  kinetic energy EKIN   =         0.024242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.32 K)
  nose potential ES     =         0.000073
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0764: real time      0.0764
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3517: real time      1.3534


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0502: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1180: real time      0.1180
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4347

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1055733E-05  (-0.1264468E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.63306E-04    rms(broyden)= 0.63266E-04
  rms(prec ) = 0.81691E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769993
  -Hartree energ DENC   =       -26.55785383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632937
  PAW double counting   =        20.27340899      -20.31839470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840345
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352727 eV

  energy without entropy =       -6.73352727  energy(sigma->0) =       -6.73352727


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1805

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6184073E-07  (-0.2497298E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769993
  -Hartree energ DENC   =       -26.55786648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633116
  PAW double counting   =        20.27341813      -20.31840392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839257
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352733 eV

  energy without entropy =       -6.73352733  energy(sigma->0) =       -6.73352733


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3905     alpha+bet : -0.0552

 val. band max:      -10.0741962868   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708340920   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9033621948
 Fermi energy:        -9.9976263325

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1708      0.00000
      3       0.2070      0.00000
      4       0.9328      0.00000
      5       0.9396      0.00000
      6       1.3580      0.00000
      7       1.3628      0.00000
      8       1.3847      0.00000
      9       1.8557      0.00000
     10       2.2529      0.00000
     11       2.2674      0.00000
     12       2.6845      0.00000
     13       2.7065      0.00000
     14       2.7380      0.00000
     15       2.8437      0.00000
     16       2.8672      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.008  -0.003
 -0.006  -0.012  -0.331   0.007   0.003
 -0.004  -0.008   0.007  -0.336   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.259   0.178   0.071
 -0.406   0.059  -0.038  -0.026  -0.010
  0.259  -0.038   0.024   0.017   0.007
  0.178  -0.026   0.017   0.011   0.005
  0.071  -0.010   0.007   0.005   0.002


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


    CHARGE:  cpu time      0.1364: real time      0.1365
    FORLOC:  cpu time      0.0095: 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      0.0161: real time      0.0161
    MIXING:  cpu time      0.1241: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.85856     8.94255     2.76371     3.17745     7.96420     2.18029
  Hartree     8.16961     9.60457     8.78369     0.41412     1.03797     0.28417
  E(xc)      -5.83601    -5.70136    -5.77839     0.03984     0.09987     0.02734
  Local     -15.58878   -23.84486   -19.12193    -2.41390    -6.05033    -1.65639
  n-local    -5.11423    -5.59108    -5.31828    -0.14113    -0.35374    -0.09684
  augment     0.25678     0.22598     0.24358    -0.00912    -0.02289    -0.00626
  Kinetic    19.87804    15.56318    18.03151    -1.27674    -3.20021    -0.87605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08341    -0.79127    -0.38636    -0.20947    -0.52511    -0.14374
  in kB      -0.13364    -1.26775    -0.61901    -0.33561    -0.84132    -0.23030
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.132      -1.245      -0.566      -0.329      -0.876      -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
 -----------------------------------------------------------------------------------------------
   0.429E+01 0.157E+02 0.108E+02   -.494E+01 -.181E+02 -.124E+02   0.974E+00 0.356E+01 0.244E+01   -.368E-04 -.135E-03 -.949E-04
   -.429E+01 -.157E+02 -.108E+02   0.494E+01 0.181E+02 0.124E+02   -.974E+00 -.356E+01 -.244E+01   -.369E-04 -.132E-03 -.987E-04
 -----------------------------------------------------------------------------------------------
   0.991E-04 0.365E-03 0.263E-03   0.000E+00 0.000E+00 0.000E+00   0.833E-05 0.322E-04 0.255E-04   -.736E-04 -.267E-03 -.194E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91193      4.67827      4.77924         0.324892      1.186521      0.813932
      5.08807      5.32173      5.22076        -0.324858     -1.186390     -0.813837
 -----------------------------------------------------------------------------------
    total drift:                                0.000034      0.000131      0.000095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352733 eV

  energy  without entropy=       -6.73352733  energy(sigma->0) =       -6.73352733
 d Force =-0.2948835E-05[-0.219E-03, 0.213E-03]  d Energy = 0.4642925E-06-0.341E-05
 d Force =-0.4630000E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.4631230E-05 0.123E-08
 


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


    POTLOK:  cpu time      0.1589: real time      0.1592


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733527  see above
  kinetic energy EKIN   =         0.024255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.47 K)
  nose potential ES     =         0.000056
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0810: real time      0.0810
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3678: real time      1.3701


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1201
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4355: real time      0.4356

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9711936E-05  (-0.1225902E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.54022E-04    rms(broyden)= 0.53968E-04
  rms(prec ) = 0.91919E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770502
  -Hartree energ DENC   =       -26.55782356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633485
  PAW double counting   =        20.27243635      -20.31742221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843444
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351756 eV

  energy without entropy =       -6.73351756  energy(sigma->0) =       -6.73351756


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    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      0.1175: real time      0.1175
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4140: real time      0.4142

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1134943E-05  (-0.8817839E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.32503E-04    rms(broyden)= 0.32499E-04
  rms(prec ) = 0.67300E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2264
  2.2264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770502
  -Hartree energ DENC   =       -26.55781637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633222
  PAW double counting   =        20.27242044      -20.31740617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844026
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351869 eV

  energy without entropy =       -6.73351869  energy(sigma->0) =       -6.73351869


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1247: real time      0.1247
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4144: real time      0.4145

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2352456E-05  (-0.3101800E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.14413E-04    rms(broyden)= 0.14412E-04
  rms(prec ) = 0.42537E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4531
  1.2636  1.6425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770502
  -Hartree energ DENC   =       -26.55784487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633311
  PAW double counting   =        20.27244057      -20.31742637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841494
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352105 eV

  energy without entropy =       -6.73352105  energy(sigma->0) =       -6.73352105


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1715: real time      0.1716

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7075189E-06  (-0.3581881E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770502
  -Hartree energ DENC   =       -26.55784746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633246
  PAW double counting   =        20.27243241      -20.31741820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352175 eV

  energy without entropy =       -6.73352175  energy(sigma->0) =       -6.73352175


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3992     alpha+bet : -0.0552

 val. band max:      -10.0742062069   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1791391712   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8950670357
 Fermi energy:        -9.9976847708

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1791      0.00000
      3       0.2065      0.00000
      4       0.9297      0.00000
      5       0.9388      0.00000
      6       1.3434      0.00000
      7       1.3512      0.00000
      8       1.3795      0.00000
      9       1.8469      0.00000
     10       2.2365      0.00000
     11       2.2580      0.00000
     12       2.6817      0.00000
     13       2.7040      0.00000
     14       2.7346      0.00000
     15       2.8253      0.00000
     16       2.8590      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.008  -0.003
 -0.006  -0.012  -0.330   0.007   0.003
 -0.004  -0.008   0.007  -0.336   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.262   0.173   0.072
 -0.406   0.059  -0.038  -0.025  -0.010
  0.262  -0.038   0.025   0.016   0.007
  0.173  -0.025   0.016   0.011   0.004
  0.072  -0.010   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1247: real time      0.1247
    FORHAR:  cpu time      0.0159: real time      0.0159
    MIXING:  cpu time      0.1229: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.83672     9.23583     2.44859     3.25701     7.82908     2.14314
  Hartree     8.17251     9.64354     8.74182     0.42449     1.02036     0.27933
  E(xc)      -5.83574    -5.69771    -5.78232     0.04084     0.09818     0.02687
  Local     -15.60548   -24.06905   -18.88105    -2.47434    -5.94767    -1.62816
  n-local    -5.11519    -5.60403    -5.30437    -0.14467    -0.34774    -0.09519
  augment     0.25671     0.22512     0.24447    -0.00935    -0.02249    -0.00616
  Kinetic    19.86931    15.44600    18.15743    -1.30871    -3.14591    -0.86112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08485    -0.81055    -0.36568    -0.21473    -0.51619    -0.14129
  in kB      -0.13594    -1.29864    -0.58589    -0.34403    -0.82703    -0.22637
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.134      -1.277      -0.531      -0.338      -0.861      -0.236

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.435E+01 0.159E+02 0.105E+02   -.501E+01 -.183E+02 -.120E+02   0.986E+00 0.360E+01 0.237E+01   -.727E-06 -.101E-04 0.809E-05
   -.435E+01 -.159E+02 -.105E+02   0.501E+01 0.183E+02 0.120E+02   -.986E+00 -.360E+01 -.237E+01   0.603E-06 0.103E-04 -.576E-05
 -----------------------------------------------------------------------------------------------
   0.269E-05 0.813E-05 0.156E-05   0.000E+00 0.000E+00 0.000E+00   0.249E-06 0.355E-06 -.778E-06   -.124E-06 0.127E-06 0.233E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91083      4.67426      4.78566         0.328900      1.201296      0.790280
      5.08917      5.32574      5.21434        -0.328897     -1.201287     -0.790277
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000009      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352175 eV

  energy  without entropy=       -6.73352175  energy(sigma->0) =       -6.73352175
 d Force =-0.2549845E-05[-0.218E-03, 0.213E-03]  d Energy =-0.5578860E-05 0.303E-05
 d Force =-0.5085087E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.5086395E-05 0.131E-08
 


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


    POTLOK:  cpu time      0.1551: real time      0.1551


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


           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  =        -6.733522  see above
  kinetic energy EKIN   =         0.024293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.91 K)
  nose potential ES     =         0.000013
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 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      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.1928: real time      2.1948


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0660: 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      0.1186: real time      0.1186
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4341: real time      0.4342

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1781034E-05  (-0.5360755E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.23108E-04    rms(broyden)= 0.23027E-04
  rms(prec ) = 0.49258E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771053
  -Hartree energ DENC   =       -26.55792445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633717
  PAW double counting   =        20.27159438      -20.31658011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834321
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351926 eV

  energy without entropy =       -6.73351926  energy(sigma->0) =       -6.73351926


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1649

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6198678E-06  (-0.3015430E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771053
  -Hartree energ DENC   =       -26.55789871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633340
  PAW double counting   =        20.27157529      -20.31656090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351988 eV

  energy without entropy =       -6.73351988  energy(sigma->0) =       -6.73351988


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3974     alpha+bet : -0.0552

 val. band max:      -10.0741829573   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773686481   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8968143092
 Fermi energy:        -9.9976756003

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1774      0.00000
      3       0.2078      0.00000
      4       0.9305      0.00000
      5       0.9362      0.00000
      6       1.3345      0.00000
      7       1.3603      0.00000
      8       1.3872      0.00000
      9       1.8395      0.00000
     10       2.2541      0.00000
     11       2.2648      0.00000
     12       2.6830      0.00000
     13       2.7051      0.00000
     14       2.7350      0.00000
     15       2.8186      0.00000
     16       2.8566      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.008  -0.003
 -0.006  -0.012  -0.330   0.007   0.003
 -0.004  -0.008   0.007  -0.337   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.266   0.167   0.073
 -0.406   0.059  -0.039  -0.024  -0.011
  0.266  -0.039   0.025   0.016   0.007
  0.167  -0.024   0.016   0.010   0.004
  0.073  -0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1389: real time      0.1394
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1234: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.81525     9.52418     2.13878     3.33521     7.68233     2.10281
  Hartree     8.17536     9.68183     8.70067     0.43468     1.00123     0.27408
  E(xc)      -5.83547    -5.69411    -5.78619     0.04182     0.09633     0.02637
  Local     -15.62189   -24.28944   -18.64425    -2.53375    -5.83619    -1.59752
  n-local    -5.11614    -5.61676    -5.29069    -0.14814    -0.34122    -0.09340
  augment     0.25665     0.22427     0.24537    -0.00958    -0.02206    -0.00604
  Kinetic    19.86073    15.33083    18.28114    -1.34014    -3.08694    -0.84491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08627    -0.82944    -0.34544    -0.21989    -0.50651    -0.13862
  in kB      -0.13822    -1.32891    -0.55345    -0.35230    -0.81152    -0.22210
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.137      -1.309      -0.497      -0.347      -0.845      -0.231

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

  length of vectors
    10.000000000 10.000000000 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 0.101E+02   -.506E+01 -.185E+02 -.117E+02   0.998E+00 0.364E+01 0.230E+01   -.120E-04 -.387E-04 -.447E-04
   -.440E+01 -.161E+02 -.101E+02   0.506E+01 0.185E+02 0.117E+02   -.998E+00 -.364E+01 -.230E+01   -.136E-04 -.604E-04 -.288E-04
 -----------------------------------------------------------------------------------------------
   0.363E-04 0.135E-03 0.915E-04   0.000E+00 0.000E+00 0.000E+00   0.322E-05 0.128E-04 0.980E-05   -.256E-04 -.991E-04 -.735E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90977      4.67036      4.79217         0.332809      1.215700      0.766339
      5.09023      5.32964      5.20783        -0.332795     -1.215652     -0.766311
 -----------------------------------------------------------------------------------
    total drift:                                0.000014      0.000048      0.000028


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351988 eV

  energy  without entropy=       -6.73351988  energy(sigma->0) =       -6.73351988
 d Force =-0.1948764E-05[-0.218E-03, 0.214E-03]  d Energy =-0.1868685E-05-0.801E-07
 d Force =-0.5509501E-05[ 0.329E-02,-0.330E-02]  d Ewald  =-0.5510881E-05 0.138E-08
 


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


    POTLOK:  cpu time      0.1571: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733520  see above
  kinetic energy EKIN   =         0.024356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.64 K)
  nose potential ES     =        -0.000056
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3492: real time      1.3521


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0774
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4329: real time      0.4330

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5047360E-05  (-0.8271645E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.32629E-04    rms(broyden)= 0.32561E-04
  rms(prec ) = 0.76820E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771643
  -Hartree energ DENC   =       -26.55791441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633680
  PAW double counting   =        20.27101044      -20.31599607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835383
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351422 eV

  energy without entropy =       -6.73351422  energy(sigma->0) =       -6.73351422


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0554
    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      0.1213: real time      0.1213
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4085: real time      0.4086

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1146360E-05  (-0.1870446E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.23060E-04    rms(broyden)= 0.23055E-04
  rms(prec ) = 0.64394E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6058
  2.6058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771643
  -Hartree energ DENC   =       -26.55793160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633909
  PAW double counting   =        20.27102718      -20.31601294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14833995
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351536 eV

  energy without entropy =       -6.73351536  energy(sigma->0) =       -6.73351536


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    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      0.1174: real time      0.1174
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4126: real time      0.4127

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3587684E-05  (-0.5228920E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.20068E-04    rms(broyden)= 0.20067E-04
  rms(prec ) = 0.41207E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5113
  1.1888  1.8337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771643
  -Hartree energ DENC   =       -26.55790399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633410
  PAW double counting   =        20.27098564      -20.31597133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836623
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351895 eV

  energy without entropy =       -6.73351895  energy(sigma->0) =       -6.73351895


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2578354E-06  (-0.1571436E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771643
  -Hartree energ DENC   =       -26.55790137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633375
  PAW double counting   =        20.27099728      -20.31598298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836874
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351921 eV

  energy without entropy =       -6.73351921  energy(sigma->0) =       -6.73351921


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3963     alpha+bet : -0.0552

 val. band max:      -10.0741843711   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762903386   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8978940325
 Fermi energy:        -9.9976665402

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1763      0.00000
      3       0.2079      0.00000
      4       0.9309      0.00000
      5       0.9364      0.00000
      6       1.3357      0.00000
      7       1.3620      0.00000
      8       1.3878      0.00000
      9       1.8405      0.00000
     10       2.2553      0.00000
     11       2.2665      0.00000
     12       2.6837      0.00000
     13       2.7055      0.00000
     14       2.7356      0.00000
     15       2.8202      0.00000
     16       2.8584      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.012  -0.008  -0.003
 -0.006  -0.012  -0.330   0.007   0.003
 -0.004  -0.008   0.007  -0.337   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.269   0.162   0.074
 -0.406   0.059  -0.039  -0.024  -0.011
  0.269  -0.039   0.026   0.016   0.007
  0.162  -0.024   0.016   0.009   0.004
  0.074  -0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0108: real time      0.0108
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1235: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.79418     9.80731     1.83459     3.41198     7.52407     2.05933
  Hartree     8.17816     9.71945     8.66026     0.44469     0.98061     0.26841
  E(xc)      -5.83521    -5.69058    -5.78998     0.04278     0.09435     0.02582
  Local     -15.63799   -24.50585   -18.41174    -2.59207    -5.71597    -1.56450
  n-local    -5.11707    -5.62927    -5.27727    -0.15155    -0.33419    -0.09146
  augment     0.25659     0.22345     0.24627    -0.00980    -0.02161    -0.00591
  Kinetic    19.85231    15.21773    18.40266    -1.37099    -3.02335    -0.82745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08764    -0.84802    -0.32548    -0.22495    -0.49608    -0.13575
  in kB      -0.14042    -1.35867    -0.52148    -0.36041    -0.79481    -0.21750
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.139      -1.340      -0.464      -0.355      -0.828      -0.227

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

  length of vectors
    10.000000000 10.000000000 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 0.163E+02 0.981E+01   -.512E+01 -.187E+02 -.113E+02   0.101E+01 0.369E+01 0.223E+01   -.872E-05 -.259E-04 -.295E-04
   -.445E+01 -.163E+02 -.981E+01   0.512E+01 0.187E+02 0.113E+02   -.101E+01 -.369E+01 -.223E+01   -.105E-04 -.471E-04 -.197E-04
 -----------------------------------------------------------------------------------------------
   0.268E-04 0.104E-03 0.673E-04   0.000E+00 0.000E+00 0.000E+00   0.178E-05 0.908E-05 0.673E-05   -.193E-04 -.730E-04 -.491E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90874      4.66657      4.79876         0.336588      1.229635      0.742053
      5.09126      5.33343      5.20124        -0.336578     -1.229595     -0.742028
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000040      0.000025


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351921 eV

  energy  without entropy=       -6.73351921  energy(sigma->0) =       -6.73351921
 d Force =-0.1439311E-05[-0.218E-03, 0.215E-03]  d Energy =-0.6753481E-06-0.764E-06
 d Force =-0.5901411E-05[ 0.330E-02,-0.331E-02]  d Ewald  =-0.5902860E-05 0.145E-08
 


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


    POTLOK:  cpu time      0.1583: real time      0.1583


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733519  see above
  kinetic energy EKIN   =         0.024442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.64 K)
  nose potential ES     =        -0.000149
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.005
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.1683: real time      2.1701


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0794
    SETDIJ:  cpu time      0.0667: real time      0.0670
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1243: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4339: real time      0.4343

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6564384E-05  (-0.1375009E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.23493E-04    rms(broyden)= 0.23430E-04
  rms(prec ) = 0.70529E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772269
  -Hartree energ DENC   =       -26.55779534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633214
  PAW double counting   =        20.27070263      -20.31568827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847266
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351239 eV

  energy without entropy =       -6.73351239  energy(sigma->0) =       -6.73351239


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1099
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4000: real time      0.4002

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1242679E-05  (-0.5713083E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.16326E-04    rms(broyden)= 0.16322E-04
  rms(prec ) = 0.60556E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1135
  2.1135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772269
  -Hartree energ DENC   =       -26.55780403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633165
  PAW double counting   =        20.27072121      -20.31570689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351363 eV

  energy without entropy =       -6.73351363  energy(sigma->0) =       -6.73351363


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1167: real time      0.1168
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4122

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4138853E-05  (-0.4696282E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.12058E-04    rms(broyden)= 0.12057E-04
  rms(prec ) = 0.33495E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8448
  1.3565  2.3331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772269
  -Hartree energ DENC   =       -26.55786464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633433
  PAW double counting   =        20.27081348      -20.31579936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351777 eV

  energy without entropy =       -6.73351777  energy(sigma->0) =       -6.73351777


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1179: real time      0.1179
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4160: real time      0.4161

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2500056E-05  (-0.5456059E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.51747E-05    rms(broyden)= 0.51747E-05
  rms(prec ) = 0.96004E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1581
  6.3808  0.9979  2.0955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772269
  -Hartree energ DENC   =       -26.55787930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633201
  PAW double counting   =        20.27076712      -20.31575292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839630
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352027 eV

  energy without entropy =       -6.73352027  energy(sigma->0) =       -6.73352027


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




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0503
       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) :-0.4496057E-06  (-0.1645581E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772269
  -Hartree energ DENC   =       -26.55787614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633047
  PAW double counting   =        20.27073588      -20.31572161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839843
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352072 eV

  energy without entropy =       -6.73352072  energy(sigma->0) =       -6.73352072


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.0741992148   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1662438393   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9079553754
 Fermi energy:        -9.9976069675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1662      0.00000
      3       0.2075      0.00000
      4       0.9341      0.00000
      5       0.9393      0.00000
      6       1.3564      0.00000
      7       1.3739      0.00000
      8       1.3968      0.00000
      9       1.8630      0.00000
     10       2.2691      0.00000
     11       2.2768      0.00000
     12       2.6871      0.00000
     13       2.7089      0.00000
     14       2.7394      0.00000
     15       2.8531      0.00000
     16       2.8710      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.004  -0.002
 -4.033  -6.864  -0.013  -0.007  -0.003
 -0.006  -0.013  -0.329   0.007   0.003
 -0.004  -0.007   0.007  -0.337   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.272   0.157   0.074
 -0.406   0.059  -0.040  -0.023  -0.011
  0.272  -0.040   0.026   0.015   0.007
  0.157  -0.023   0.015   0.009   0.004
  0.074  -0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1149: real time      0.1149
    FORHAR:  cpu time      0.0163: real time      0.0164
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.77353    10.08490     1.53636     3.48724     7.35439     2.01274
  Hartree     8.18090     9.75633     8.62063     0.45450     0.95850     0.26234
  E(xc)      -5.83495    -5.68712    -5.79369     0.04373     0.09222     0.02524
  Local     -15.65377   -24.71804   -18.18378    -2.64924    -5.58706    -1.52910
  n-local    -5.11798    -5.64153    -5.26411    -0.15489    -0.32666    -0.08939
  augment     0.25654     0.22266     0.24715    -0.01002    -0.02112    -0.00578
  Kinetic    19.84407    15.10683    18.52182    -1.40123    -2.95517    -0.80872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08898    -0.86623    -0.30588    -0.22992    -0.48490    -0.13267
  in kB      -0.14257    -1.38786    -0.49007    -0.36837    -0.77689    -0.21257
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.141      -1.370      -0.431      -0.364      -0.809      -0.221

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.450E+01 0.164E+02 0.949E+01   -.518E+01 -.189E+02 -.109E+02   0.102E+01 0.373E+01 0.215E+01   -.185E-05 -.596E-05 -.165E-05
   -.450E+01 -.164E+02 -.949E+01   0.518E+01 0.189E+02 0.109E+02   -.102E+01 -.373E+01 -.215E+01   -.222E-05 -.752E-05 -.434E-05
 -----------------------------------------------------------------------------------------------
   0.370E-05 0.123E-04 0.755E-05   0.000E+00 0.000E+00 0.000E+00   0.567E-06 0.169E-05 0.149E-05   -.407E-05 -.135E-04 -.599E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90775      4.66290      4.80544         0.340248      1.243115      0.717376
      5.09225      5.33710      5.19456        -0.340248     -1.243115     -0.717373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352072 eV

  energy  without entropy=       -6.73352072  energy(sigma->0) =       -6.73352072
 d Force =-0.1266817E-05[-0.219E-03, 0.217E-03]  d Energy = 0.1508974E-05-0.278E-05
 d Force =-0.6258940E-05[ 0.331E-02,-0.332E-02]  d Ewald  =-0.6260457E-05 0.152E-08
 


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


    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  =        -6.733521  see above
  kinetic energy EKIN   =         0.024551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.91 K)
  nose potential ES     =        -0.000265
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.5849: real time      2.5872


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    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      0.1238: real time      0.1238
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4369: real time      0.4370

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2646131E-05  (-0.6884082E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.10576E-04    rms(broyden)= 0.10404E-04
  rms(prec ) = 0.22549E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772927
  -Hartree energ DENC   =       -26.55790449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633334
  PAW double counting   =        20.27079999      -20.31578579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837637
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351762 eV

  energy without entropy =       -6.73351762  energy(sigma->0) =       -6.73351762


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2020227E-06  (-0.9480910E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772927
  -Hartree energ DENC   =       -26.55790045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633281
  PAW double counting   =        20.27078150      -20.31576726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838012
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351782 eV

  energy without entropy =       -6.73351782  energy(sigma->0) =       -6.73351782


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3920     alpha+bet : -0.0552

 val. band max:      -10.0741900587   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723070170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9018830417
 Fermi energy:        -9.9976324282

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1723      0.00000
      3       0.2080      0.00000
      4       0.9325      0.00000
      5       0.9371      0.00000
      6       1.3400      0.00000
      7       1.3676      0.00000
      8       1.3927      0.00000
      9       1.8471      0.00000
     10       2.2627      0.00000
     11       2.2711      0.00000
     12       2.6859      0.00000
     13       2.7071      0.00000
     14       2.7375      0.00000
     15       2.8261      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
 -2.341  -4.033  -0.006  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.007  -0.003
 -0.006  -0.013  -0.329   0.006   0.003
 -0.003  -0.007   0.006  -0.337   0.002
 -0.002  -0.003   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.274   0.151   0.075
 -0.406   0.059  -0.040  -0.022  -0.011
  0.274  -0.040   0.027   0.015   0.007
  0.151  -0.022   0.015   0.008   0.004
  0.075  -0.011   0.007   0.004   0.002


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


    CHARGE:  cpu time      0.1353: real time      0.1353
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1144: real time      0.1144
    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      -1.75333    10.35661     1.24445     3.56088     7.17339     1.96306
  Hartree     8.18358     9.79242     8.58185     0.46409     0.93491     0.25586
  E(xc)      -5.83470    -5.68374    -5.79733     0.04465     0.08996     0.02462
  Local     -15.66921   -24.92573   -17.96066    -2.70518    -5.44956    -1.49135
  n-local    -5.11887    -5.65353    -5.25123    -0.15817    -0.31862    -0.08718
  augment     0.25649     0.22189     0.24801    -0.01023    -0.02060    -0.00564
  Kinetic    19.83600    14.99830    18.63840    -1.43082    -2.88244    -0.78876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09030    -0.88403    -0.28676    -0.23477    -0.47297    -0.12940
  in kB      -0.14468    -1.41637    -0.45943    -0.37615    -0.75779    -0.20731
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.143      -1.400      -0.399      -0.372      -0.790      -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
 -----------------------------------------------------------------------------------------------
   0.455E+01 0.166E+02 0.916E+01   -.523E+01 -.191E+02 -.105E+02   0.103E+01 0.377E+01 0.208E+01   -.147E-05 0.835E-06 0.110E-05
   -.455E+01 -.166E+02 -.916E+01   0.523E+01 0.191E+02 0.105E+02   -.103E+01 -.377E+01 -.208E+01   -.240E-05 -.124E-04 0.134E-05
 -----------------------------------------------------------------------------------------------
   0.421E-05 0.133E-04 -.664E-06   0.000E+00 0.000E+00 0.000E+00   0.714E-06 0.228E-05 -.431E-06   -.388E-05 -.115E-04 0.244E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90678      4.65935      4.81221         0.343797      1.256192      0.692344
      5.09322      5.34065      5.18779        -0.343796     -1.256188     -0.692343
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351782 eV

  energy  without entropy=       -6.73351782  energy(sigma->0) =       -6.73351782
 d Force =-0.1734710E-05[-0.221E-03, 0.218E-03]  d Energy =-0.2893714E-05 0.116E-05
 d Force =-0.6580048E-05[ 0.333E-02,-0.334E-02]  d Ewald  =-0.6581623E-05 0.158E-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  =        -6.733518  see above
  kinetic energy EKIN   =         0.024681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.41 K)
  nose potential ES     =        -0.000403
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3479: real time      1.3497


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0782
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0499: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1221: real time      0.1221
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4350: real time      0.4352

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3775201E-05  (-0.7227029E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.13753E-04    rms(broyden)= 0.13577E-04
  rms(prec ) = 0.33036E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773614
  -Hartree energ DENC   =       -26.55787648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632844
  PAW double counting   =        20.27103250      -20.31601792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840295
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351385 eV

  energy without entropy =       -6.73351385  energy(sigma->0) =       -6.73351385


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0431: real time      0.0432
       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) :-0.3923369E-06  (-0.6705029E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773614
  -Hartree energ DENC   =       -26.55788090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632934
  PAW double counting   =        20.27106968      -20.31605519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839973
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351424 eV

  energy without entropy =       -6.73351424  energy(sigma->0) =       -6.73351424


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3945     alpha+bet : -0.0552

 val. band max:      -10.0741998632   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1745812869   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8996185764
 Fermi energy:        -9.9976636948

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1746      0.00000
      3       0.2083      0.00000
      4       0.9316      0.00000
      5       0.9361      0.00000
      6       1.3367      0.00000
      7       1.3645      0.00000
      8       1.3905      0.00000
      9       1.8420      0.00000
     10       2.2588      0.00000
     11       2.2703      0.00000
     12       2.6851      0.00000
     13       2.7061      0.00000
     14       2.7363      0.00000
     15       2.8219      0.00000
     16       2.8615      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.007  -0.004
 -0.006  -0.013  -0.329   0.006   0.003
 -0.003  -0.007   0.006  -0.338   0.002
 -0.002  -0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.277   0.146   0.076
 -0.406   0.059  -0.040  -0.021  -0.011
  0.277  -0.040   0.028   0.014   0.008
  0.146  -0.021   0.014   0.008   0.004
  0.076  -0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1384: real time      0.1384
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1216: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.73360    10.62210     0.95924     3.63282     6.98119     1.91032
  Hartree     8.18621     9.82770     8.54396     0.47347     0.90985     0.24899
  E(xc)      -5.83445    -5.68042    -5.80089     0.04556     0.08754     0.02395
  Local     -15.68430   -25.12867   -17.74266    -2.75984    -5.30354    -1.45128
  n-local    -5.11974    -5.66526    -5.23864    -0.16136    -0.31009    -0.08484
  augment     0.25643     0.22113     0.24881    -0.01044    -0.02005    -0.00549
  Kinetic    19.82812    14.89224    18.75236    -1.45973    -2.80520    -0.76756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09159    -0.90143    -0.26806    -0.23952    -0.46030    -0.12591
  in kB      -0.14674    -1.44425    -0.42948    -0.38376    -0.73748    -0.20173
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.146      -1.429      -0.367      -0.379      -0.769      -0.210

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.168E+02 0.882E+01   -.528E+01 -.193E+02 -.102E+02   0.104E+01 0.380E+01 0.200E+01   0.497E-05 0.209E-04 -.561E-05
   -.459E+01 -.168E+02 -.882E+01   0.528E+01 0.193E+02 0.102E+02   -.104E+01 -.380E+01 -.200E+01   0.551E-05 0.119E-04 0.848E-05
 -----------------------------------------------------------------------------------------------
   -.114E-04 -.382E-04 -.110E-04   0.000E+00 0.000E+00 0.000E+00   -.159E-05 -.470E-05 -.648E-06   0.105E-04 0.328E-04 0.287E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90585      4.65591      4.81907         0.347227      1.268848      0.666974
      5.09415      5.34409      5.18093        -0.347230     -1.268858     -0.666983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000010     -0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351424 eV

  energy  without entropy=       -6.73351424  energy(sigma->0) =       -6.73351424
 d Force =-0.2619981E-05[-0.223E-03, 0.218E-03]  d Energy =-0.3584887E-05 0.965E-06
 d Force =-0.6862622E-05[ 0.334E-02,-0.336E-02]  d Ewald  =-0.6864247E-05 0.162E-08
 


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


    POTLOK:  cpu time      0.1613: real time      0.1617


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733514  see above
  kinetic energy EKIN   =         0.024828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.12 K)
  nose potential ES     =        -0.000560
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 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      0.0739: 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      1.3503: real time      1.3525


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    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      0.1109: real time      0.1109
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4273: real time      0.4274

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2443663E-05  (-0.7279231E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.19993E-04    rms(broyden)= 0.19907E-04
  rms(prec ) = 0.30666E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774324
  -Hartree energ DENC   =       -26.55794898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634002
  PAW double counting   =        20.27203178      -20.31701798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834591
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351140 eV

  energy without entropy =       -6.73351140  energy(sigma->0) =       -6.73351140


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    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      0.1659: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2494559E-06  (-0.7174386E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774324
  -Hartree energ DENC   =       -26.55790752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633382
  PAW double counting   =        20.27190238      -20.31688828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838173
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351165 eV

  energy without entropy =       -6.73351165  energy(sigma->0) =       -6.73351165


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3922     alpha+bet : -0.0552

 val. band max:      -10.0741908649   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1724125523   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9017783126
 Fermi energy:        -9.9976349185

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1724      0.00000
      3       0.2083      0.00000
      4       0.9324      0.00000
      5       0.9370      0.00000
      6       1.3402      0.00000
      7       1.3675      0.00000
      8       1.3921      0.00000
      9       1.8447      0.00000
     10       2.2610      0.00000
     11       2.2730      0.00000
     12       2.6859      0.00000
     13       2.7068      0.00000
     14       2.7379      0.00000
     15       2.8267      0.00000
     16       2.8648      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.007  -0.004
 -0.006  -0.013  -0.329   0.006   0.003
 -0.003  -0.007   0.006  -0.338   0.002
 -0.002  -0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.280   0.140   0.077
 -0.406   0.059  -0.041  -0.020  -0.011
  0.280  -0.041   0.028   0.014   0.008
  0.140  -0.020   0.014   0.007   0.004
  0.077  -0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1400: real time      0.1400
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.71437    10.88099     0.68113     3.70296     6.77790     1.85456
  Hartree     8.18876     9.86209     8.50701     0.48261     0.88336     0.24172
  E(xc)      -5.83422    -5.67721    -5.80435     0.04643     0.08500     0.02326
  Local     -15.69899   -25.32654   -17.53008    -2.81311    -5.14911    -1.40892
  n-local    -5.12059    -5.67669    -5.22636    -0.16448    -0.30106    -0.08236
  augment     0.25636     0.22039     0.24958    -0.01064    -0.01946    -0.00532
  Kinetic    19.82043    14.78881    18.86343    -1.48791    -2.72353    -0.74516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09288    -0.91841    -0.24989    -0.24414    -0.44690    -0.12223
  in kB      -0.14880    -1.47146    -0.40037    -0.39116    -0.71601    -0.19583
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.148      -1.457      -0.336      -0.387      -0.747      -0.204

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.169E+02 0.848E+01   -.534E+01 -.195E+02 -.977E+01   0.105E+01 0.384E+01 0.192E+01   -.638E-05 -.150E-04 -.244E-05
   -.464E+01 -.169E+02 -.848E+01   0.534E+01 0.195E+02 0.977E+01   -.105E+01 -.384E+01 -.192E+01   -.104E-04 -.388E-04 -.168E-05
 -----------------------------------------------------------------------------------------------
   0.196E-04 0.670E-04 0.144E-04   0.000E+00 0.000E+00 0.000E+00   0.261E-05 0.730E-05 -.779E-06   -.168E-04 -.537E-04 -.413E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90495      4.65259      4.82601         0.350537      1.281055      0.641325
      5.09505      5.34741      5.17399        -0.350531     -1.281034     -0.641315
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000021      0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351165 eV

  energy  without entropy=       -6.73351165  energy(sigma->0) =       -6.73351165
 d Force =-0.3267407E-05[-0.225E-03, 0.218E-03]  d Energy =-0.2586544E-05-0.681E-06
 d Force =-0.7104538E-05[ 0.337E-02,-0.338E-02]  d Ewald  =-0.7106212E-05 0.167E-08
 


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


    POTLOK:  cpu time      0.1572: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733512  see above
  kinetic energy EKIN   =         0.024993
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.03 K)
  nose potential ES     =        -0.000734
  nose kinetic   EPS    =         0.000039
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0736: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3436: real time      1.3455


--------------------------------------- Ionic step       59  -------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0751
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1089
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4252: real time      0.4254

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1708150E-05  (-0.7895821E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.16519E-04    rms(broyden)= 0.16381E-04
  rms(prec ) = 0.20895E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775055
  -Hartree energ DENC   =       -26.55779878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631859
  PAW double counting   =        20.27245486      -20.31743996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848137
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350970 eV

  energy without entropy =       -6.73350970  energy(sigma->0) =       -6.73350970


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2385580E-07  (-0.5248886E-09)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775055
  -Hartree energ DENC   =       -26.55782600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632264
  PAW double counting   =        20.27256397      -20.31754934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350972 eV

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


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3366
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0742289894   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1698346325   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9043943569
 Fermi energy:        -9.9976718253

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1698      0.00000
      3       0.2076      0.00000
      4       0.9330      0.00000
      5       0.9376      0.00000
      6       1.3570      0.00000
      7       1.3687      0.00000
      8       1.3844      0.00000
      9       1.8556      0.00000
     10       2.2625      0.00000
     11       2.2677      0.00000
     12       2.6857      0.00000
     13       2.7062      0.00000
     14       2.7374      0.00000
     15       2.8511      0.00000
     16       2.8650      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.006  -0.004
 -0.006  -0.013  -0.329   0.006   0.003
 -0.003  -0.006   0.006  -0.338   0.002
 -0.002  -0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.282   0.134   0.077
 -0.406   0.059  -0.041  -0.020  -0.011
  0.282  -0.041   0.029   0.014   0.008
  0.134  -0.020   0.014   0.006   0.004
  0.077  -0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1416: real time      0.1416
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1151: real time      0.1151
    FORHAR:  cpu time      0.0160: real time      0.0160
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.69567    11.13289     0.41052     3.77118     6.56369     1.79581
  Hartree     8.19125     9.89557     8.47106     0.49150     0.85544     0.23406
  E(xc)      -5.83397    -5.67405    -5.80772     0.04729     0.08231     0.02252
  Local     -15.71330   -25.51912   -17.32323    -2.86495    -4.98638    -1.36429
  n-local    -5.12142    -5.68782    -5.21442    -0.16751    -0.29155    -0.07974
  augment     0.25631     0.21968     0.25031    -0.01083    -0.01885    -0.00516
  Kinetic    19.81298    14.68818    18.97159    -1.51533    -2.63745    -0.72155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09407    -0.93492    -0.23214    -0.24865    -0.43279    -0.11835
  in kB      -0.15071    -1.49790    -0.37193    -0.39838    -0.69340    -0.18962
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.150      -1.484      -0.306      -0.395      -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
 -----------------------------------------------------------------------------------------------
   0.468E+01 0.171E+02 0.814E+01   -.538E+01 -.197E+02 -.937E+01   0.106E+01 0.388E+01 0.185E+01   0.843E-05 0.281E-04 0.827E-05
   -.468E+01 -.171E+02 -.814E+01   0.538E+01 0.197E+02 0.937E+01   -.106E+01 -.388E+01 -.185E+01   0.143E-04 0.494E-04 0.141E-04
 -----------------------------------------------------------------------------------------------
   -.280E-04 -.101E-03 -.371E-04   0.000E+00 0.000E+00 0.000E+00   -.291E-05 -.983E-05 -.189E-05   0.227E-04 0.775E-04 0.223E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90408      4.64939      4.83305         0.353721      1.292809      0.615409
      5.09592      5.35061      5.16695        -0.353729     -1.292843     -0.615426
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000034     -0.000017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350972 eV

  energy  without entropy=       -6.73350972  energy(sigma->0) =       -6.73350972
 d Force =-0.3076450E-05[-0.226E-03, 0.220E-03]  d Energy =-0.1933750E-05-0.114E-05
 d Force =-0.7303800E-05[ 0.339E-02,-0.340E-02]  d Ewald  =-0.7305514E-05 0.171E-08
 


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


    POTLOK:  cpu time      0.1613: real time      0.1614


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733510  see above
  kinetic energy EKIN   =         0.025172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.11 K)
  nose potential ES     =        -0.000922
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3513: real time      1.3530


--------------------------------------- Ionic step       60  -------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0759
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0506: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4381: real time      0.4383

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4164899E-05  (-0.7795926E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.14329E-04    rms(broyden)= 0.14184E-04
  rms(prec ) = 0.28843E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775801
  -Hartree energ DENC   =       -26.55785586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633102
  PAW double counting   =        20.27384879      -20.31883476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350553 eV

  energy without entropy =       -6.73350553  energy(sigma->0) =       -6.73350553


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1669: real time      0.1670

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3095670E-06  (-0.2821654E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775801
  -Hartree energ DENC   =       -26.55786628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633199
  PAW double counting   =        20.27382525      -20.31881116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350584 eV

  energy without entropy =       -6.73350584  energy(sigma->0) =       -6.73350584


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3961     alpha+bet : -0.0552

 val. band max:      -10.0742150385   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1761873270   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8980277116
 Fermi energy:        -9.9976833669

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1762      0.00000
      3       0.2071      0.00000
      4       0.9312      0.00000
      5       0.9368      0.00000
      6       1.3488      0.00000
      7       1.3566      0.00000
      8       1.3798      0.00000
      9       1.8537      0.00000
     10       2.2396      0.00000
     11       2.2603      0.00000
     12       2.6848      0.00000
     13       2.7047      0.00000
     14       2.7342      0.00000
     15       2.8344      0.00000
     16       2.8607      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.006  -0.004
 -0.007  -0.013  -0.328   0.006   0.003
 -0.003  -0.006   0.006  -0.338   0.002
 -0.002  -0.004   0.003   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.285   0.129   0.078
 -0.406   0.059  -0.042  -0.019  -0.011
  0.285  -0.042   0.029   0.013   0.008
  0.129  -0.019   0.013   0.006   0.004
  0.078  -0.011   0.008   0.004   0.002


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


    CHARGE:  cpu time      0.1306: real time      0.1306
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1145: real time      0.1145
    FORHAR:  cpu time      0.0160: real time      0.0160
    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      -1.67752    11.37742     0.14786     3.83740     6.33869     1.73412
  Hartree     8.19366     9.92806     8.43616     0.50013     0.82612     0.22602
  E(xc)      -5.83375    -5.67101    -5.81100     0.04812     0.07949     0.02174
  Local     -15.72717   -25.70604   -17.12245    -2.91525    -4.81545    -1.31742
  n-local    -5.12221    -5.69862    -5.20282    -0.17046    -0.28156    -0.07700
  augment     0.25626     0.21900     0.25104    -0.01102    -0.01820    -0.00498
  Kinetic    19.80572    14.59048    19.07652    -1.54194    -2.54704    -0.69677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09528    -0.95096    -0.21495    -0.25302    -0.41796    -0.11428
  in kB      -0.15265    -1.52361    -0.34438    -0.40538    -0.66964    -0.18309
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.152      -1.511      -0.277      -0.402      -0.699      -0.191

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.472E+01 0.172E+02 0.779E+01   -.543E+01 -.199E+02 -.897E+01   0.107E+01 0.391E+01 0.177E+01   -.871E-05 -.367E-04 -.951E-05
   -.472E+01 -.172E+02 -.779E+01   0.543E+01 0.199E+02 0.897E+01   -.107E+01 -.391E+01 -.177E+01   -.106E-04 -.335E-04 -.198E-04
 -----------------------------------------------------------------------------------------------
   0.252E-04 0.919E-04 0.407E-04   0.000E+00 0.000E+00 0.000E+00   0.243E-05 0.921E-05 0.357E-05   -.193E-04 -.702E-04 -.294E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90324      4.64631      4.84018         0.356793      1.304150      0.589226
      5.09676      5.35369      5.15982        -0.356784     -1.304119     -0.589211
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000031      0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350584 eV

  energy  without entropy=       -6.73350584  energy(sigma->0) =       -6.73350584
 d Force =-0.2060555E-05[-0.226E-03, 0.222E-03]  d Energy =-0.3879188E-05 0.182E-05
 d Force =-0.7458484E-05[ 0.341E-02,-0.343E-02]  d Ewald  =-0.7460229E-05 0.174E-08
 


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


    POTLOK:  cpu time      0.1581: real time      0.1588


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.025364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.34 K)
  nose potential ES     =        -0.001121
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3487: real time      1.3511


--------------------------------------- Ionic step       61  -------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1192: real time      0.1192
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4335: real time      0.4336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1309756E-05  (-0.6165309E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.21663E-04    rms(broyden)= 0.21553E-04
  rms(prec ) = 0.38454E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776559
  -Hartree energ DENC   =       -26.55783538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632792
  PAW double counting   =        20.27471367      -20.31969920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846325
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350422 eV

  energy without entropy =       -6.73350422  energy(sigma->0) =       -6.73350422


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3695571E-06  (-0.1316170E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776559
  -Hartree energ DENC   =       -26.55782342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632553
  PAW double counting   =        20.27471556      -20.31970105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847323
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350459 eV

  energy without entropy =       -6.73350459  energy(sigma->0) =       -6.73350459


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3969     alpha+bet : -0.0552

 val. band max:      -10.0742366133   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1771426497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8970939636
 Fermi energy:        -9.9977126598

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1771      0.00000
      3       0.2070      0.00000
      4       0.9308      0.00000
      5       0.9365      0.00000
      6       1.3466      0.00000
      7       1.3558      0.00000
      8       1.3796      0.00000
      9       1.8535      0.00000
     10       2.2375      0.00000
     11       2.2598      0.00000
     12       2.6848      0.00000
     13       2.7042      0.00000
     14       2.7339      0.00000
     15       2.8324      0.00000
     16       2.8594      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.006  -0.004
 -0.007  -0.013  -0.328   0.005   0.003
 -0.003  -0.006   0.005  -0.339   0.001
 -0.002  -0.004   0.003   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.287   0.123   0.079
 -0.406   0.059  -0.042  -0.018  -0.011
  0.287  -0.042   0.030   0.013   0.008
  0.123  -0.018   0.013   0.005   0.003
  0.079  -0.011   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1430: real time      0.1430
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1141: real time      0.1142
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1225: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.65996    11.61415    -0.10642     3.90148     6.10309     1.66955
  Hartree     8.19599     9.95951     8.40238     0.50848     0.79541     0.21761
  E(xc)      -5.83353    -5.66805    -5.81416     0.04892     0.07653     0.02093
  Local     -15.74059   -25.88700   -16.92809    -2.96393    -4.63647    -1.26836
  n-local    -5.12299    -5.70907    -5.19160    -0.17330    -0.27109    -0.07413
  augment     0.25621     0.21834     0.25177    -0.01120    -0.01753    -0.00479
  Kinetic    19.79872    14.49591    19.17812    -1.56769    -2.45237    -0.67082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09641    -0.96646    -0.19826    -0.25725    -0.40243    -0.11002
  in kB      -0.15446    -1.54844    -0.31765    -0.41216    -0.64477    -0.17626
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.154      -1.537      -0.248      -0.409      -0.673      -0.184

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.476E+01 0.174E+02 0.744E+01   -.548E+01 -.200E+02 -.857E+01   0.108E+01 0.394E+01 0.169E+01   0.109E-04 0.339E-04 0.235E-04
   -.476E+01 -.174E+02 -.744E+01   0.548E+01 0.200E+02 0.857E+01   -.108E+01 -.394E+01 -.169E+01   0.156E-04 0.633E-04 0.235E-04
 -----------------------------------------------------------------------------------------------
   -.357E-04 -.136E-03 -.586E-04   0.000E+00 0.000E+00 0.000E+00   -.312E-05 -.130E-04 -.494E-05   0.265E-04 0.972E-04 0.470E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90244      4.64336      4.84739         0.359724      1.314984      0.562685
      5.09756      5.35664      5.15261        -0.359736     -1.315036     -0.562702
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000052     -0.000017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350459 eV

  energy  without entropy=       -6.73350459  energy(sigma->0) =       -6.73350459
 d Force =-0.7648992E-06[-0.227E-03, 0.225E-03]  d Energy =-0.1249766E-05 0.485E-06
 d Force =-0.7566783E-05[ 0.344E-02,-0.346E-02]  d Ewald  =-0.7578402E-05 0.116E-07
 


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


    POTLOK:  cpu time      0.1564: real time      0.1565


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.025567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.70 K)
  nose potential ES     =        -0.001328
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0786: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0099: real time      0.0100
     LOOP+:  cpu time      1.3601: real time      1.3619


--------------------------------------- Ionic step       62  -------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1199: real time      0.1199
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1909143E-05  (-0.5103851E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.26919E-04    rms(broyden)= 0.26828E-04
  rms(prec ) = 0.36591E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777322
  -Hartree energ DENC   =       -26.55788308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633094
  PAW double counting   =        20.27581833      -20.32080416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842780
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350613 eV

  energy without entropy =       -6.73350613  energy(sigma->0) =       -6.73350613


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    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      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1364461E-06  (-0.6670469E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777322
  -Hartree energ DENC   =       -26.55787599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632976
  PAW double counting   =        20.27577801      -20.32076376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843394
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350627 eV

  energy without entropy =       -6.73350627  energy(sigma->0) =       -6.73350627


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3909     alpha+bet : -0.0552

 val. band max:      -10.0742169688   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717492173   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024677515
 Fermi energy:        -9.9976619079

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1717      0.00000
      3       0.2077      0.00000
      4       0.9327      0.00000
      5       0.9366      0.00000
      6       1.3523      0.00000
      7       1.3655      0.00000
      8       1.3861      0.00000
      9       1.8594      0.00000
     10       2.2486      0.00000
     11       2.2679      0.00000
     12       2.6875      0.00000
     13       2.7065      0.00000
     14       2.7359      0.00000
     15       2.8421      0.00000
     16       2.8647      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.003  -0.002
 -4.033  -6.864  -0.013  -0.005  -0.004
 -0.007  -0.013  -0.328   0.005   0.004
 -0.003  -0.005   0.005  -0.339   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.290   0.117   0.079
 -0.406   0.059  -0.042  -0.017  -0.012
  0.290  -0.042   0.030   0.012   0.008
  0.117  -0.017   0.012   0.005   0.003
  0.079  -0.012   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1358: real time      0.1365
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1215: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.64302    11.84265    -0.35186     3.96331     5.85711     1.60214
  Hartree     8.19824     9.98986     8.36977     0.51654     0.76336     0.20882
  E(xc)      -5.83332    -5.66521    -5.81723     0.04970     0.07345     0.02009
  Local     -15.75354   -26.06165   -16.74049    -3.01091    -4.44960    -1.21715
  n-local    -5.12374    -5.71917    -5.18076    -0.17605    -0.26017    -0.07113
  augment     0.25617     0.21771     0.25249    -0.01138    -0.01683    -0.00460
  Kinetic    19.79194    14.40463    19.27614    -1.59254    -2.35353    -0.64373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09753    -0.98143    -0.18219    -0.26133    -0.38623    -0.10557
  in kB      -0.15626    -1.57243    -0.29189    -0.41869    -0.61880    -0.16914
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.155      -1.562      -0.221      -0.416      -0.646      -0.177

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.479E+01 0.175E+02 0.709E+01   -.552E+01 -.202E+02 -.816E+01   0.109E+01 0.397E+01 0.161E+01   -.168E-04 -.651E-04 -.247E-04
   -.479E+01 -.175E+02 -.709E+01   0.552E+01 0.202E+02 0.816E+01   -.109E+01 -.397E+01 -.161E+01   -.171E-04 -.604E-04 -.300E-04
 -----------------------------------------------------------------------------------------------
   0.472E-04 0.174E-03 0.740E-04   0.000E+00 0.000E+00 0.000E+00   0.410E-05 0.159E-04 0.698E-05   -.339E-04 -.126E-03 -.547E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90168      4.64053      4.85469         0.362554      1.325477      0.535837
      5.09832      5.35947      5.14531        -0.362537     -1.325413     -0.535811
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.000064      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350627 eV

  energy  without entropy=       -6.73350627  energy(sigma->0) =       -6.73350627
 d Force = 0.2943462E-06[-0.228E-03, 0.228E-03]  d Energy = 0.1676032E-05-0.138E-05
 d Force =-0.7626684E-05[ 0.347E-02,-0.348E-02]  d Ewald  =-0.7628467E-05 0.178E-08
 


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


    POTLOK:  cpu time      0.1587: real time      0.1587


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.025778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.14 K)
  nose potential ES     =        -0.001539
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0774: real time      0.0774
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0111: real time      0.0111
     LOOP+:  cpu time      1.3535: real time      1.3562


--------------------------------------- Ionic step       63  -------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0785
    SETDIJ:  cpu time      0.0660: real time      0.0662
     EDDAV:  cpu time      0.0500: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1234: real time      0.1234
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4389: real time      0.4397

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6978312E-06  (-0.3744181E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.23240E-04    rms(broyden)= 0.23126E-04
  rms(prec ) = 0.32778E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778085
  -Hartree energ DENC   =       -26.55789513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632910
  PAW double counting   =        20.27645103      -20.32143665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350683 eV

  energy without entropy =       -6.73350683  energy(sigma->0) =       -6.73350683


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0577
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1678: real time      0.1679

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1247322E-06  (-0.1011269E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778085
  -Hartree energ DENC   =       -26.55789396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632914
  PAW double counting   =        20.27646420      -20.32144982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842379
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350695 eV

  energy without entropy =       -6.73350695  energy(sigma->0) =       -6.73350695


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3893     alpha+bet : -0.0552

 val. band max:      -10.0742118952   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1699608500   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9042510452
 Fermi energy:        -9.9976269880

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1700      0.00000
      3       0.2089      0.00000
      4       0.9333      0.00000
      5       0.9361      0.00000
      6       1.3412      0.00000
      7       1.3713      0.00000
      8       1.3967      0.00000
      9       1.8485      0.00000
     10       2.2666      0.00000
     11       2.2781      0.00000
     12       2.6890      0.00000
     13       2.7070      0.00000
     14       2.7386      0.00000
     15       2.8290      0.00000
     16       2.8697      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.003  -0.002
 -4.033  -6.864  -0.014  -0.005  -0.004
 -0.007  -0.014  -0.328   0.005   0.004
 -0.003  -0.005   0.005  -0.339   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.292   0.111   0.080
 -0.406   0.059  -0.042  -0.016  -0.012
  0.292  -0.042   0.031   0.012   0.008
  0.111  -0.016   0.012   0.004   0.003
  0.080  -0.012   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1402: real time      0.1402
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1138: real time      0.1138
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1271: real time      0.1271
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62674    12.06248    -0.58796     4.02279     5.60098     1.53196
  Hartree     8.20040    10.01906     8.33841     0.52429     0.72997     0.19968
  E(xc)      -5.83312    -5.66247    -5.82017     0.05044     0.07024     0.01921
  Local     -15.76598   -26.22968   -16.56002    -3.05609    -4.25502    -1.16384
  n-local    -5.12446    -5.72888    -5.17034    -0.17870    -0.24880    -0.06801
  augment     0.25613     0.21710     0.25319    -0.01155    -0.01610    -0.00440
  Kinetic    19.78544    14.31683    19.37044    -1.61644    -2.25061    -0.61553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09858    -0.99582    -0.16670    -0.26526    -0.36934    -0.10094
  in kB      -0.15795    -1.59548    -0.26708    -0.42499    -0.59176    -0.16172
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.157      -1.586      -0.195      -0.422      -0.618      -0.169

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.177E+02 0.672E+01   -.556E+01 -.203E+02 -.774E+01   0.110E+01 0.400E+01 0.152E+01   0.169E-04 0.652E-04 0.246E-04
   -.483E+01 -.177E+02 -.673E+01   0.556E+01 0.203E+02 0.774E+01   -.110E+01 -.400E+01 -.152E+01   0.173E-04 0.603E-04 0.274E-04
 -----------------------------------------------------------------------------------------------
   -.454E-04 -.167E-03 -.675E-04   0.000E+00 0.000E+00 0.000E+00   -.419E-05 -.160E-04 -.708E-05   0.342E-04 0.125E-03 0.520E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90095      4.63783      4.86208         0.365236      1.335421      0.508562
      5.09905      5.36217      5.13792        -0.365252     -1.335479     -0.508585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015     -0.000058     -0.000023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350695 eV

  energy  without entropy=       -6.73350695  energy(sigma->0) =       -6.73350695
 d Force = 0.6002362E-06[-0.230E-03, 0.231E-03]  d Energy = 0.6861174E-06-0.859E-07
 d Force =-0.7636287E-05[ 0.350E-02,-0.351E-02]  d Ewald  =-0.7638076E-05 0.179E-08
 


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


    POTLOK:  cpu time      0.1574: real time      0.1574


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.025992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.62 K)
  nose potential ES     =        -0.001752
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3663: real time      1.3687


--------------------------------------- Ionic step       64  -------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0786
    SETDIJ:  cpu time      0.0659: real time      0.0660
     EDDAV:  cpu time      0.0502: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4322: real time      0.4324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2222781E-05  (-0.4146098E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.26811E-04    rms(broyden)= 0.26711E-04
  rms(prec ) = 0.49222E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778845
  -Hartree energ DENC   =       -26.55792830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633368
  PAW double counting   =        20.27699945      -20.32198517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839914
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350461 eV

  energy without entropy =       -6.73350461  energy(sigma->0) =       -6.73350461


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4967844E-06  (-0.4111229E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778845
  -Hartree energ DENC   =       -26.55791421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633175
  PAW double counting   =        20.27698666      -20.32197233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841184
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350510 eV

  energy without entropy =       -6.73350510  energy(sigma->0) =       -6.73350510


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3961     alpha+bet : -0.0552

 val. band max:      -10.0742059206   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760109822   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8981949384
 Fermi energy:        -9.9976697014

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1760      0.00000
      3       0.2095      0.00000
      4       0.9305      0.00000
      5       0.9333      0.00000
      6       1.3314      0.00000
      7       1.3639      0.00000
      8       1.3911      0.00000
      9       1.8362      0.00000
     10       2.2566      0.00000
     11       2.2753      0.00000
     12       2.6869      0.00000
     13       2.7043      0.00000
     14       2.7344      0.00000
     15       2.8170      0.00000
     16       2.8615      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.005  -0.004
 -0.007  -0.014  -0.328   0.005   0.004
 -0.002  -0.005   0.005  -0.339   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.294   0.105   0.080
 -0.406   0.059  -0.043  -0.015  -0.012
  0.294  -0.043   0.031   0.011   0.008
  0.105  -0.015   0.011   0.004   0.003
  0.080  -0.012   0.008   0.003   0.002


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


    CHARGE:  cpu time      0.1316: real time      0.1316
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1146: real time      0.1146
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.61114    12.27316    -0.81423     4.07977     5.33499     1.45911
  Hartree     8.20247    10.04705     8.30835     0.53172     0.69531     0.19018
  E(xc)      -5.83293    -5.65984    -5.82299     0.05116     0.06690     0.01830
  Local     -15.77791   -26.39072   -16.38707    -3.09937    -4.05295    -1.10849
  n-local    -5.12515    -5.73819    -5.16035    -0.18123    -0.23698    -0.06478
  augment     0.25608     0.21650     0.25385    -0.01172    -0.01533    -0.00419
  Kinetic    19.77921    14.23268    19.46082    -1.63934    -2.14373    -0.58626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09961    -1.00963    -0.15187    -0.26902    -0.35181    -0.09613
  in kB      -0.15960    -1.61760    -0.24332    -0.43102    -0.56366    -0.15401
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.159      -1.609      -0.169      -0.429      -0.589      -0.161

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.178E+02 0.636E+01   -.560E+01 -.205E+02 -.732E+01   0.110E+01 0.403E+01 0.144E+01   -.191E-04 -.619E-04 -.314E-04
   -.486E+01 -.178E+02 -.636E+01   0.560E+01 0.205E+02 0.732E+01   -.110E+01 -.403E+01 -.144E+01   -.201E-04 -.814E-04 -.234E-04
 -----------------------------------------------------------------------------------------------
   0.522E-04 0.191E-03 0.711E-04   0.000E+00 0.000E+00 0.000E+00   0.510E-05 0.183E-04 0.738E-05   -.392E-04 -.143E-03 -.548E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90025      4.63526      4.86956         0.367818      1.345006      0.480984
      5.09975      5.36474      5.13044        -0.367800     -1.344940     -0.480960
 -----------------------------------------------------------------------------------
    total drift:                                0.000018      0.000066      0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350510 eV

  energy  without entropy=       -6.73350510  energy(sigma->0) =       -6.73350510
 d Force = 0.6056051E-07[-0.233E-03, 0.233E-03]  d Energy =-0.1850729E-05 0.191E-05
 d Force =-0.7594044E-05[ 0.353E-02,-0.354E-02]  d Ewald  =-0.7595825E-05 0.178E-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  =        -6.733505  see above
  kinetic energy EKIN   =         0.026204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.08 K)
  nose potential ES     =        -0.001963
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3513: real time      1.3530


--------------------------------------- Ionic step       65  -------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4315: real time      0.4316

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2251919E-06  (-0.4553438E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.44949E-04    rms(broyden)= 0.44888E-04
  rms(prec ) = 0.64083E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779595
  -Hartree energ DENC   =       -26.55791846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633307
  PAW double counting   =        20.27727554      -20.32226125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841611
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350483 eV

  energy without entropy =       -6.73350483  energy(sigma->0) =       -6.73350483


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3649421E-06  (-0.1687226E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779595
  -Hartree energ DENC   =       -26.55791309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633228
  PAW double counting   =        20.27726696      -20.32225266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842107
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350520 eV

  energy without entropy =       -6.73350520  energy(sigma->0) =       -6.73350520


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3950     alpha+bet : -0.0552

 val. band max:      -10.0742105334   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1748486731   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8993618603
 Fermi energy:        -9.9976631037

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1748      0.00000
      3       0.2095      0.00000
      4       0.9311      0.00000
      5       0.9337      0.00000
      6       1.3331      0.00000
      7       1.3658      0.00000
      8       1.3916      0.00000
      9       1.8376      0.00000
     10       2.2576      0.00000
     11       2.2763      0.00000
     12       2.6875      0.00000
     13       2.7043      0.00000
     14       2.7353      0.00000
     15       2.8194      0.00000
     16       2.8634      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.005  -0.004
 -0.007  -0.014  -0.327   0.005   0.004
 -0.002  -0.005   0.005  -0.339   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.296   0.099   0.081
 -0.406   0.059  -0.043  -0.014  -0.012
  0.296  -0.043   0.031   0.011   0.009
  0.099  -0.014   0.011   0.004   0.003
  0.081  -0.012   0.009   0.003   0.002


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


    CHARGE:  cpu time      0.1259: real time      0.1259
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1160: real time      0.1160
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1237: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.59626    12.47422    -1.03017     4.13413     5.05948     1.38366
  Hartree     8.20445    10.07376     8.27967     0.53880     0.65940     0.18035
  E(xc)      -5.83274    -5.65734    -5.82569     0.05184     0.06345     0.01735
  Local     -15.78928   -26.54441   -16.22201    -3.14067    -3.84365    -1.05117
  n-local    -5.12581    -5.74707    -5.15081    -0.18365    -0.22475    -0.06142
  augment     0.25604     0.21592     0.25447    -0.01188    -0.01454    -0.00397
  Kinetic    19.77327    14.15235    19.54709    -1.66118    -2.03302    -0.55594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10059    -1.02282    -0.13770    -0.27262    -0.33364    -0.09115
  in kB      -0.16116    -1.63873    -0.22062    -0.43678    -0.53455    -0.14604
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.161      -1.631      -0.145      -0.435      -0.559      -0.153

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.179E+02 0.599E+01   -.564E+01 -.206E+02 -.690E+01   0.111E+01 0.406E+01 0.136E+01   0.322E-04 0.124E-03 0.402E-04
   -.490E+01 -.179E+02 -.599E+01   0.564E+01 0.206E+02 0.690E+01   -.111E+01 -.406E+01 -.136E+01   0.305E-04 0.105E-03 0.457E-04
 -----------------------------------------------------------------------------------------------
   -.875E-04 -.312E-03 -.107E-03   0.000E+00 0.000E+00 0.000E+00   -.857E-05 -.291E-04 -.104E-04   0.627E-04 0.229E-03 0.859E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89959      4.63282      4.87712         0.370219      1.353921      0.453057
      5.10041      5.36718      5.12288        -0.370252     -1.354033     -0.453089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.000112     -0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350520 eV

  energy  without entropy=       -6.73350520  energy(sigma->0) =       -6.73350520
 d Force =-0.6626479E-06[-0.235E-03, 0.234E-03]  d Energy = 0.9334963E-07-0.756E-06
 d Force =-0.7498720E-05[ 0.355E-02,-0.357E-02]  d Ewald  =-0.7500481E-05 0.176E-08
 


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


    POTLOK:  cpu time      0.1563: real time      0.1566


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.026412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.49 K)
  nose potential ES     =        -0.002167
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 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      0.0801: real time      0.0802
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0094: real time      0.0094
     LOOP+:  cpu time      1.3420: real time      1.3443


--------------------------------------- Ionic step       66  -------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0781
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4319: real time      0.4321

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1321465E-05  (-0.5161979E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.55726E-04    rms(broyden)= 0.55668E-04
  rms(prec ) = 0.71406E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780330
  -Hartree energ DENC   =       -26.55787432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632792
  PAW double counting   =        20.27718672      -20.32217243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846378
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350615 eV

  energy without entropy =       -6.73350615  energy(sigma->0) =       -6.73350615


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5594103E-10  (-0.1608228E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780330
  -Hartree energ DENC   =       -26.55788077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632882
  PAW double counting   =        20.27719810      -20.32218384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845820
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350615 eV

  energy without entropy =       -6.73350615  energy(sigma->0) =       -6.73350615


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3937     alpha+bet : -0.0552

 val. band max:      -10.0742290994   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732518286   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009772709
 Fermi energy:        -9.9976651612

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1733      0.00000
      3       0.2082      0.00000
      4       0.9318      0.00000
      5       0.9339      0.00000
      6       1.3433      0.00000
      7       1.3716      0.00000
      8       1.3816      0.00000
      9       1.8482      0.00000
     10       2.2603      0.00000
     11       2.2633      0.00000
     12       2.6862      0.00000
     13       2.7024      0.00000
     14       2.7343      0.00000
     15       2.8378      0.00000
     16       2.8662      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.004  -0.004
 -0.007  -0.014  -0.327   0.004   0.004
 -0.002  -0.004   0.004  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.298   0.093   0.081
 -0.406   0.059  -0.043  -0.014  -0.012
  0.298  -0.043   0.032   0.010   0.009
  0.093  -0.014   0.010   0.003   0.003
  0.081  -0.012   0.009   0.003   0.002


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


    CHARGE:  cpu time      0.1323: real time      0.1323
    FORLOC:  cpu time      0.0116: real time      0.0116
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1205: 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      -1.58214    12.66520    -1.23526     4.18575     4.77482     1.30572
  Hartree     8.20633    10.09914     8.25242     0.54553     0.62230     0.17019
  E(xc)      -5.83256    -5.65495    -5.82824     0.05249     0.05988     0.01637
  Local     -15.80008   -26.69040   -16.06524    -3.17989    -3.62741    -0.99196
  n-local    -5.12643    -5.75551    -5.14176    -0.18594    -0.21211    -0.05796
  augment     0.25600     0.21538     0.25505    -0.01203    -0.01372    -0.00375
  Kinetic    19.76763    14.07605    19.62905    -1.68193    -1.91864    -0.52463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10151    -1.03535    -0.12423    -0.27603    -0.31488    -0.08601
  in kB      -0.16264    -1.65881    -0.19904    -0.44224    -0.50449    -0.13781
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.162      -1.652      -0.122      -0.440      -0.528      -0.144

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.493E+01 0.180E+02 0.562E+01   -.567E+01 -.207E+02 -.647E+01   0.112E+01 0.408E+01 0.127E+01   -.371E-04 -.133E-03 -.470E-04
   -.493E+01 -.180E+02 -.562E+01   0.567E+01 0.207E+02 0.647E+01   -.112E+01 -.408E+01 -.127E+01   -.368E-04 -.133E-03 -.470E-04
 -----------------------------------------------------------------------------------------------
   0.100E-03 0.369E-03 0.136E-03   0.000E+00 0.000E+00 0.000E+00   0.903E-05 0.326E-04 0.162E-04   -.739E-04 -.266E-03 -.940E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89897      4.63053      4.88475         0.372534      1.362528      0.424933
      5.10103      5.36947      5.11525        -0.372499     -1.362392     -0.424875
 -----------------------------------------------------------------------------------
    total drift:                                0.000035      0.000135      0.000058


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350615 eV

  energy  without entropy=       -6.73350615  energy(sigma->0) =       -6.73350615
 d Force =-0.1105905E-05[-0.237E-03, 0.235E-03]  d Energy = 0.9565791E-06-0.206E-05
 d Force =-0.7349627E-05[ 0.358E-02,-0.360E-02]  d Ewald  =-0.7351361E-05 0.173E-08
 


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


    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  =        -6.733506  see above
  kinetic energy EKIN   =         0.026611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.81 K)
  nose potential ES     =        -0.002363
  nose kinetic   EPS    =         0.000042
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0796: real time      0.0796
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3427: real time      1.3447


--------------------------------------- Ionic step       67  -------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1094: real time      0.1095
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4243: real time      0.4244

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4598990E-05  (-0.5352158E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.47017E-04    rms(broyden)= 0.46939E-04
  rms(prec ) = 0.68536E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781045
  -Hartree energ DENC   =       -26.55784118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632922
  PAW double counting   =        20.27687303      -20.32185883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350155 eV

  energy without entropy =       -6.73350155  energy(sigma->0) =       -6.73350155


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0435: real time      0.0435
       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) :-0.5003079E-06  (-0.2079155E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781045
  -Hartree energ DENC   =       -26.55782793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632628
  PAW double counting   =        20.27684111      -20.32182679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851161
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350205 eV

  energy without entropy =       -6.73350205  energy(sigma->0) =       -6.73350205


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3995     alpha+bet : -0.0552

 val. band max:      -10.0742558030   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1795858029   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8946700001
 Fermi energy:        -9.9977470592

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1796      0.00000
      3       0.2072      0.00000
      4       0.9302      0.00000
      5       0.9345      0.00000
      6       1.3426      0.00000
      7       1.3541      0.00000
      8       1.3762      0.00000
      9       1.8527      0.00000
     10       2.2317      0.00000
     11       2.2554      0.00000
     12       2.6864      0.00000
     13       2.7013      0.00000
     14       2.7322      0.00000
     15       2.8304      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
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.004  -0.004
 -0.007  -0.014  -0.327   0.004   0.004
 -0.002  -0.004   0.004  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.299   0.087   0.082
 -0.406   0.059  -0.044  -0.013  -0.012
  0.299  -0.044   0.032   0.009   0.009
  0.087  -0.013   0.009   0.003   0.003
  0.082  -0.012   0.009   0.003   0.002


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


    CHARGE:  cpu time      0.1330: real time      0.1331
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1247: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56881    12.84561    -1.42899     4.23449     4.48144     1.22541
  Hartree     8.20811    10.12313     8.22668     0.55188     0.58407     0.15972
  E(xc)      -5.83239    -5.65270    -5.83065     0.05310     0.05620     0.01537
  Local     -15.81028   -26.82833   -15.91715    -3.21692    -3.40453    -0.93094
  n-local    -5.12702    -5.76348    -5.13320    -0.18811    -0.19908    -0.05439
  augment     0.25596     0.21487     0.25558    -0.01217    -0.01288    -0.00352
  Kinetic    19.76232    14.00397    19.70649    -1.70152    -1.80076    -0.49236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10237    -1.04718    -0.11150    -0.27925    -0.29554    -0.08072
  in kB      -0.16401    -1.67777    -0.17865    -0.44740    -0.47351    -0.12932
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.164      -1.672      -0.100      -0.446      -0.496      -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
 -----------------------------------------------------------------------------------------------
   0.495E+01 0.181E+02 0.524E+01   -.570E+01 -.209E+02 -.604E+01   0.112E+01 0.411E+01 0.119E+01   0.291E-04 0.100E-03 0.389E-04
   -.495E+01 -.181E+02 -.524E+01   0.570E+01 0.209E+02 0.604E+01   -.112E+01 -.411E+01 -.119E+01   0.341E-04 0.133E-03 0.355E-04
 -----------------------------------------------------------------------------------------------
   -.855E-04 -.318E-03 -.102E-03   0.000E+00 0.000E+00 0.000E+00   -.761E-05 -.288E-04 -.118E-04   0.632E-04 0.233E-03 0.744E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89839      4.62837      4.89246         0.374635      1.370365      0.396452
      5.10161      5.37163      5.10754        -0.374665     -1.370479     -0.396492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030     -0.000114     -0.000039


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350205 eV

  energy  without entropy=       -6.73350205  energy(sigma->0) =       -6.73350205
 d Force =-0.1270376E-05[-0.239E-03, 0.236E-03]  d Energy =-0.4098738E-05 0.283E-05
 d Force =-0.7146577E-05[ 0.361E-02,-0.362E-02]  d Ewald  =-0.7148269E-05 0.169E-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  =        -6.733502  see above
  kinetic energy EKIN   =         0.026799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.98 K)
  nose potential ES     =        -0.002546
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.011
    WAVPRE:  cpu time      0.0773: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3361: real time      1.3378


--------------------------------------- Ionic step       68  -------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0768
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1116
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4263: real time      0.4264

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3403270E-05  (-0.3871884E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.41340E-04    rms(broyden)= 0.41251E-04
  rms(prec ) = 0.71915E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781734
  -Hartree energ DENC   =       -26.55783683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633129
  PAW double counting   =        20.27628251      -20.32126834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851054
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349815 eV

  energy without entropy =       -6.73349815  energy(sigma->0) =       -6.73349815


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0572
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8473459E-06  (-0.3253565E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781734
  -Hartree energ DENC   =       -26.55784828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633160
  PAW double counting   =        20.27628869      -20.32127449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850028
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349900 eV

  energy without entropy =       -6.73349900  energy(sigma->0) =       -6.73349900


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4027     alpha+bet : -0.0552

 val. band max:      -10.0742501393   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1828997560   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8913503833
 Fermi energy:        -9.9977622888

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1829      0.00000
      3       0.2066      0.00000
      4       0.9289      0.00000
      5       0.9344      0.00000
      6       1.3373      0.00000
      7       1.3495      0.00000
      8       1.3742      0.00000
      9       1.8508      0.00000
     10       2.2260      0.00000
     11       2.2523      0.00000
     12       2.6854      0.00000
     13       2.6993      0.00000
     14       2.7313      0.00000
     15       2.8236      0.00000
     16       2.8533      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.004  -0.004
 -0.007  -0.014  -0.327   0.004   0.004
 -0.002  -0.004   0.004  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.301   0.080   0.082
 -0.406   0.059  -0.044  -0.012  -0.012
  0.301  -0.044   0.032   0.009   0.009
  0.080  -0.012   0.009   0.002   0.002
  0.082  -0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1374: real time      0.1374
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1226: real time      0.1227
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.55630    13.01501    -1.61089     4.28025     4.17982     1.14286
  Hartree     8.20977    10.14563     8.20251     0.55784     0.54476     0.14896
  E(xc)      -5.83224    -5.65059    -5.83292     0.05367     0.05242     0.01433
  Local     -15.81984   -26.95781   -15.77810    -3.25168    -3.17539    -0.86823
  n-local    -5.12757    -5.77096    -5.12516    -0.19014    -0.18568    -0.05072
  augment     0.25593     0.21440     0.25608    -0.01230    -0.01201    -0.00328
  Kinetic    19.75732    13.93629    19.77916    -1.71991    -1.67956    -0.45919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10319    -1.05830    -0.09958    -0.28227    -0.27565    -0.07527
  in kB      -0.16533    -1.69558    -0.15954    -0.45224    -0.44164    -0.12060
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.165      -1.690      -0.079      -0.451      -0.462      -0.126

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.498E+01 0.182E+02 0.486E+01   -.573E+01 -.210E+02 -.560E+01   0.113E+01 0.413E+01 0.110E+01   -.305E-04 -.125E-03 -.298E-04
   -.498E+01 -.182E+02 -.486E+01   0.573E+01 0.210E+02 0.560E+01   -.113E+01 -.413E+01 -.110E+01   -.276E-04 -.913E-04 -.379E-04
 -----------------------------------------------------------------------------------------------
   0.785E-04 0.291E-03 0.847E-04   0.000E+00 0.000E+00 0.000E+00   0.719E-05 0.274E-04 0.940E-05   -.581E-04 -.216E-03 -.677E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89784      4.62635      4.90024         0.376649      1.377925      0.367822
      5.10216      5.37365      5.09976        -0.376621     -1.377823     -0.367796
 -----------------------------------------------------------------------------------
    total drift:                                0.000028      0.000102      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349900 eV

  energy  without entropy=       -6.73349900  energy(sigma->0) =       -6.73349900
 d Force =-0.1173159E-05[-0.240E-03, 0.238E-03]  d Energy =-0.3056232E-05 0.188E-05
 d Force =-0.6889904E-05[ 0.363E-02,-0.365E-02]  d Ewald  =-0.6891537E-05 0.163E-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  =        -6.733499  see above
  kinetic energy EKIN   =         0.026971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.99 K)
  nose potential ES     =        -0.002713
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0772: real time      0.0775
    FEWALD:  cpu time      0.0014: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3401: real time      1.3420


--------------------------------------- Ionic step       69  -------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.1216: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4262

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2825577E-05  (-0.2664172E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.55907E-04    rms(broyden)= 0.55844E-04
  rms(prec ) = 0.75917E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782392
  -Hartree energ DENC   =       -26.55789417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633212
  PAW double counting   =        20.27538659      -20.32037239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846348
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350098 eV

  energy without entropy =       -6.73350098  energy(sigma->0) =       -6.73350098


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3157006E-06  (-0.1850989E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782392
  -Hartree energ DENC   =       -26.55788721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633071
  PAW double counting   =        20.27538523      -20.32037099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846938
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350129 eV

  energy without entropy =       -6.73350129  energy(sigma->0) =       -6.73350129


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3952     alpha+bet : -0.0552

 val. band max:      -10.0742346920   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1759404019   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8982942901
 Fermi energy:        -9.9977059769

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1759      0.00000
      3       0.2076      0.00000
      4       0.9314      0.00000
      5       0.9345      0.00000
      6       1.3452      0.00000
      7       1.3609      0.00000
      8       1.3820      0.00000
      9       1.8577      0.00000
     10       2.2399      0.00000
     11       2.2625      0.00000
     12       2.6891      0.00000
     13       2.7025      0.00000
     14       2.7339      0.00000
     15       2.8344      0.00000
     16       2.8602      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.003  -0.004
 -0.007  -0.014  -0.327   0.003   0.004
 -0.002  -0.003   0.003  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.303   0.074   0.083
 -0.406   0.059  -0.044  -0.011  -0.012
  0.303  -0.044   0.033   0.008   0.009
  0.074  -0.011   0.008   0.002   0.002
  0.083  -0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1293: real time      0.1293
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1241: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.54464    13.17294    -1.78048     4.32289     3.87046     1.05821
  Hartree     8.21131    10.16661     8.17998     0.56340     0.50444     0.13793
  E(xc)      -5.83210    -5.64862    -5.83504     0.05421     0.04854     0.01327
  Local     -15.82875   -27.07853   -15.64847    -3.28407    -2.94037    -0.80391
  n-local    -5.12809    -5.77794    -5.11766    -0.19204    -0.17194    -0.04696
  augment     0.25590     0.21394     0.25657    -0.01243    -0.01112    -0.00304
  Kinetic    19.75265    13.87320    19.84689    -1.73704    -1.55525    -0.42517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10397    -1.06865    -0.08847    -0.28508    -0.25525    -0.06969
  in kB      -0.16657    -1.71217    -0.14175    -0.45675    -0.40895    -0.11165
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.166      -1.708      -0.060      -0.456      -0.428      -0.117

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.501E+01 0.183E+02 0.448E+01   -.576E+01 -.211E+02 -.516E+01   0.114E+01 0.415E+01 0.102E+01   0.379E-04 0.132E-03 0.402E-04
   -.501E+01 -.183E+02 -.448E+01   0.576E+01 0.211E+02 0.516E+01   -.114E+01 -.415E+01 -.102E+01   0.384E-04 0.147E-03 0.362E-04
 -----------------------------------------------------------------------------------------------
   -.106E-03 -.385E-03 -.991E-04   0.000E+00 0.000E+00 0.000E+00   -.989E-05 -.353E-04 -.961E-05   0.763E-04 0.279E-03 0.764E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89734      4.62448      4.90808         0.378463      1.384722      0.338924
      5.10266      5.37552      5.09192        -0.378503     -1.384864     -0.338956
 -----------------------------------------------------------------------------------
    total drift:                               -0.000039     -0.000142     -0.000032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350129 eV

  energy  without entropy=       -6.73350129  energy(sigma->0) =       -6.73350129
 d Force =-0.6660911E-06[-0.241E-03, 0.240E-03]  d Energy = 0.2293931E-05-0.296E-05
 d Force =-0.6580552E-05[ 0.366E-02,-0.367E-02]  d Ewald  =-0.6582117E-05 0.156E-08
 


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


    POTLOK:  cpu time      0.1554: 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  =        -6.733501  see above
  kinetic energy EKIN   =         0.027126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.79 K)
  nose potential ES     =        -0.002862
  nose kinetic   EPS    =         0.000023
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.0841: real time      0.0841
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3409: real time      1.3428


--------------------------------------- Ionic step       70  -------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0779
    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
    CHARGE:  cpu time      0.1089: real time      0.1089
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4263

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1005796E-05  (-0.1573655E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.56285E-04    rms(broyden)= 0.56214E-04
  rms(prec ) = 0.74721E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783015
  -Hartree energ DENC   =       -26.55792821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633040
  PAW double counting   =        20.27433205      -20.31931774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843506
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350198 eV

  energy without entropy =       -6.73350198  energy(sigma->0) =       -6.73350198


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1891709E-06  (-0.2006200E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783015
  -Hartree energ DENC   =       -26.55792344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633007
  PAW double counting   =        20.27433155      -20.31931724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843968
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350217 eV

  energy without entropy =       -6.73350217  energy(sigma->0) =       -6.73350217


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3370
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3902     alpha+bet : -0.0552

 val. band max:      -10.0742198379   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1708228327   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9033970052
 Fermi energy:        -9.9976367928

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1708      0.00000
      3       0.2099      0.00000
      4       0.9321      0.00000
      5       0.9343      0.00000
      6       1.3375      0.00000
      7       1.3703      0.00000
      8       1.3980      0.00000
      9       1.8454      0.00000
     10       2.2658      0.00000
     11       2.2824      0.00000
     12       2.6923      0.00000
     13       2.7048      0.00000
     14       2.7375      0.00000
     15       2.8253      0.00000
     16       2.8694      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.002  -0.002
 -4.033  -6.864  -0.014  -0.003  -0.004
 -0.007  -0.014  -0.327   0.003   0.004
 -0.002  -0.003   0.003  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.304   0.068   0.083
 -0.406   0.059  -0.044  -0.010  -0.012
  0.304  -0.044   0.033   0.007   0.009
  0.068  -0.010   0.007   0.002   0.002
  0.083  -0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1297: real time      0.1298
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1221: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53387    13.31899    -1.93729     4.36231     3.55393     0.97160
  Hartree     8.21274    10.18600     8.15915     0.56854     0.46318     0.12664
  E(xc)      -5.83196    -5.64680    -5.83699     0.05470     0.04457     0.01218
  Local     -15.83698   -27.19015   -15.52861    -3.31402    -2.69991    -0.73812
  n-local    -5.12856    -5.78439    -5.11073    -0.19379    -0.15788    -0.04312
  augment     0.25586     0.21352     0.25702    -0.01254    -0.01021    -0.00279
  Kinetic    19.74835    13.81487    19.90950    -1.75289    -1.42806    -0.39038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10468    -1.07822    -0.07822    -0.28769    -0.23438    -0.06398
  in kB      -0.16771    -1.72750    -0.12532    -0.46093    -0.37551    -0.10251
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.167      -1.724      -0.042      -0.460      -0.394      -0.107

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.503E+01 0.184E+02 0.410E+01   -.579E+01 -.212E+02 -.472E+01   0.114E+01 0.417E+01 0.929E+00   -.396E-04 -.142E-03 -.404E-04
   -.503E+01 -.184E+02 -.410E+01   0.579E+01 0.212E+02 0.472E+01   -.114E+01 -.417E+01 -.929E+00   -.401E-04 -.152E-03 -.377E-04
 -----------------------------------------------------------------------------------------------
   0.105E-03 0.402E-03 0.101E-03   0.000E+00 0.000E+00 0.000E+00   0.897E-05 0.371E-04 0.110E-04   -.797E-04 -.294E-03 -.781E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89687      4.62276      4.91598         0.380211      1.391236      0.309853
      5.10313      5.37724      5.08402        -0.380176     -1.391092     -0.309819
 -----------------------------------------------------------------------------------
    total drift:                                0.000035      0.000144      0.000034


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350217 eV

  energy  without entropy=       -6.73350217  energy(sigma->0) =       -6.73350217
 d Force =-0.5374995E-07[-0.242E-03, 0.242E-03]  d Energy = 0.8792661E-06-0.933E-06
 d Force =-0.6220160E-05[ 0.368E-02,-0.369E-02]  d Ewald  =-0.6221641E-05 0.148E-08
 


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


    POTLOK:  cpu time      0.1571: real time      0.1572


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.027261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.35 K)
  nose potential ES     =        -0.002989
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0780: real time      0.0780
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3353: real time      1.3374


--------------------------------------- Ionic step       71  -------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1070: real time      0.1071
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4205: real time      0.4206

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4811081E-05  (-0.1885353E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.52808E-04    rms(broyden)= 0.52730E-04
  rms(prec ) = 0.89705E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783595
  -Hartree energ DENC   =       -26.55796660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633680
  PAW double counting   =        20.27314094      -20.31812671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840397
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349717 eV

  energy without entropy =       -6.73349717  energy(sigma->0) =       -6.73349717


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9908555E-06  (-0.6148408E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783595
  -Hartree energ DENC   =       -26.55795643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633539
  PAW double counting   =        20.27313603      -20.31812179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349816 eV

  energy without entropy =       -6.73349816  energy(sigma->0) =       -6.73349816


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4006     alpha+bet : -0.0552

 val. band max:      -10.0742068713   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1801665771   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8940402941
 Fermi energy:        -9.9977006796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1802      0.00000
      3       0.2112      0.00000
      4       0.9266      0.00000
      5       0.9310      0.00000
      6       1.3231      0.00000
      7       1.3591      0.00000
      8       1.3891      0.00000
      9       1.8261      0.00000
     10       2.2508      0.00000
     11       2.2781      0.00000
     12       2.6890      0.00000
     13       2.7005      0.00000
     14       2.7305      0.00000
     15       2.8076      0.00000
     16       2.8564      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.003  -0.004
 -0.007  -0.014  -0.327   0.003   0.004
 -0.001  -0.003   0.003  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.305   0.061   0.083
 -0.406   0.059  -0.044  -0.009  -0.012
  0.305  -0.044   0.033   0.007   0.009
  0.061  -0.009   0.007   0.001   0.002
  0.083  -0.012   0.009   0.002   0.002


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


    CHARGE:  cpu time      0.1289: real time      0.1290
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1235: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.52401    13.45277    -2.08092     4.39841     3.23083     0.88322
  Hartree     8.21405    10.20377     8.14007     0.57324     0.42107     0.11512
  E(xc)      -5.83185    -5.64514    -5.83879     0.05516     0.04052     0.01108
  Local     -15.84451   -27.29241   -15.41882    -3.34144    -2.45445    -0.67098
  n-local    -5.12900    -5.79030    -5.10438    -0.19539    -0.14353    -0.03919
  augment     0.25583     0.21312     0.25745    -0.01264    -0.00928    -0.00253
  Kinetic    19.74441    13.76145    19.96685    -1.76739    -1.29824    -0.35487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10533    -1.08699    -0.06880    -0.29007    -0.21307    -0.05815
  in kB      -0.16876    -1.74155    -0.11022    -0.46474    -0.34138    -0.09317
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.169      -1.738      -0.026      -0.464      -0.358      -0.098

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.505E+01 0.185E+02 0.371E+01   -.581E+01 -.213E+02 -.427E+01   0.114E+01 0.419E+01 0.841E+00   0.386E-04 0.156E-03 0.278E-04
   -.505E+01 -.185E+02 -.371E+01   0.581E+01 0.213E+02 0.427E+01   -.114E+01 -.419E+01 -.841E+00   0.366E-04 0.121E-03 0.343E-04
 -----------------------------------------------------------------------------------------------
   -.102E-03 -.371E-03 -.832E-04   0.000E+00 0.000E+00 0.000E+00   -.962E-05 -.347E-04 -.973E-05   0.752E-04 0.277E-03 0.621E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89645      4.62120      4.92394         0.381729      1.396907      0.280491
      5.10355      5.37880      5.07606        -0.381766     -1.397036     -0.280522
 -----------------------------------------------------------------------------------
    total drift:                               -0.000037     -0.000129     -0.000031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349816 eV

  energy  without entropy=       -6.73349816  energy(sigma->0) =       -6.73349816
 d Force = 0.1828731E-06[-0.243E-03, 0.243E-03]  d Energy =-0.4009396E-05 0.419E-05
 d Force =-0.5811057E-05[ 0.369E-02,-0.371E-02]  d Ewald  =-0.5802630E-05-0.843E-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  =        -6.733498  see above
  kinetic energy EKIN   =         0.027371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.63 K)
  nose potential ES     =        -0.003094
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0786: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3277: real time      1.3295


--------------------------------------- Ionic step       72  -------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1104: real time      0.1104
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4264

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4361206E-06  (-0.2185832E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.64067E-04    rms(broyden)= 0.64002E-04
  rms(prec ) = 0.10002E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784131
  -Hartree energ DENC   =       -26.55797090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633939
  PAW double counting   =        20.27191728      -20.31690313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840798
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349761 eV

  energy without entropy =       -6.73349761  energy(sigma->0) =       -6.73349761


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9673955E-06  (-0.3595815E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784131
  -Hartree energ DENC   =       -26.55795791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633723
  PAW double counting   =        20.27191000      -20.31689581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841982
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349857 eV

  energy without entropy =       -6.73349857  energy(sigma->0) =       -6.73349857


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4013     alpha+bet : -0.0552

 val. band max:      -10.0742099102   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1806333326   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8935765776
 Fermi energy:        -9.9977040310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1806      0.00000
      3       0.2113      0.00000
      4       0.9264      0.00000
      5       0.9309      0.00000
      6       1.3221      0.00000
      7       1.3593      0.00000
      8       1.3878      0.00000
      9       1.8244      0.00000
     10       2.2492      0.00000
     11       2.2778      0.00000
     12       2.6891      0.00000
     13       2.6995      0.00000
     14       2.7303      0.00000
     15       2.8067      0.00000
     16       2.8564      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.003  -0.004
 -0.007  -0.014  -0.326   0.003   0.004
 -0.001  -0.003   0.003  -0.340   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.306   0.055   0.084
 -0.406   0.059  -0.045  -0.008  -0.012
  0.306  -0.045   0.034   0.006   0.009
  0.055  -0.008   0.006   0.001   0.002
  0.084  -0.012   0.009   0.002   0.003


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


    CHARGE:  cpu time      0.1328: real time      0.1329
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1207: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51510    13.57392    -2.21098     4.43108     2.90181     0.79323
  Hartree     8.21523    10.21986     8.12279     0.57750     0.37819     0.10339
  E(xc)      -5.83174    -5.64363    -5.84041     0.05557     0.03639     0.00995
  Local     -15.85133   -27.38501   -15.31941    -3.36626    -2.20449    -0.60261
  n-local    -5.12939    -5.79565    -5.09864    -0.19685    -0.12891    -0.03520
  augment     0.25580     0.21277     0.25785    -0.01273    -0.00834    -0.00227
  Kinetic    19.74085    13.71305    20.01882    -1.78052    -1.16602    -0.31871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10592    -1.09495    -0.06023    -0.29222    -0.19138    -0.05222
  in kB      -0.16971    -1.75430    -0.09650    -0.46819    -0.30662    -0.08367
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.170      -1.752      -0.011      -0.467      -0.322      -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
 -----------------------------------------------------------------------------------------------
   0.507E+01 0.185E+02 0.332E+01   -.583E+01 -.213E+02 -.382E+01   0.115E+01 0.420E+01 0.753E+00   -.431E-04 -.143E-03 -.378E-04
   -.507E+01 -.185E+02 -.332E+01   0.583E+01 0.213E+02 0.382E+01   -.115E+01 -.420E+01 -.753E+00   -.467E-04 -.184E-03 -.326E-04
 -----------------------------------------------------------------------------------------------
   0.124E-03 0.448E-03 0.832E-04   0.000E+00 0.000E+00 0.000E+00   0.120E-04 0.417E-04 0.796E-05   -.898E-04 -.327E-03 -.704E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89607      4.61978      4.93194         0.383172      1.402273      0.251000
      5.10393      5.38022      5.06806        -0.383125     -1.402111     -0.250979
 -----------------------------------------------------------------------------------
    total drift:                                0.000047      0.000163      0.000021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349857 eV

  energy  without entropy=       -6.73349857  energy(sigma->0) =       -6.73349857
 d Force = 0.6820341E-07[-0.244E-03, 0.244E-03]  d Energy = 0.4126606E-06-0.344E-06
 d Force =-0.5355981E-05[ 0.371E-02,-0.372E-02]  d Ewald  =-0.5357258E-05 0.128E-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  =        -6.733499  see above
  kinetic energy EKIN   =         0.027456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.61 K)
  nose potential ES     =        -0.003173
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.005
    WAVPRE:  cpu time      0.0819: real time      0.0819
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3358: real time      1.3375


--------------------------------------- Ionic step       73  -------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    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      0.1153: real time      0.1154
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4303: real time      0.4305

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5477784E-05  (-0.2562527E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.78251E-04    rms(broyden)= 0.78194E-04
  rms(prec ) = 0.10084E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784617
  -Hartree energ DENC   =       -26.55789091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632916
  PAW double counting   =        20.27061506      -20.31560084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350308 eV

  energy without entropy =       -6.73350308  energy(sigma->0) =       -6.73350308


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0587: real time      0.0587
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1813: real time      0.1814

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1215585E-06  (-0.2431690E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784617
  -Hartree energ DENC   =       -26.55789910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633014
  PAW double counting   =        20.27063660      -20.31562242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848102
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350321 eV

  energy without entropy =       -6.73350321  energy(sigma->0) =       -6.73350321


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3939     alpha+bet : -0.0552

 val. band max:      -10.0742405101   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1732149362   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9010255739
 Fermi energy:        -9.9976567172

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1732      0.00000
      3       0.2098      0.00000
      4       0.9313      0.00000
      5       0.9336      0.00000
      6       1.3336      0.00000
      7       1.3706      0.00000
      8       1.3898      0.00000
      9       1.8392      0.00000
     10       2.2576      0.00000
     11       2.2784      0.00000
     12       2.6915      0.00000
     13       2.7003      0.00000
     14       2.7362      0.00000
     15       2.8235      0.00000
     16       2.8695      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.002  -0.004
 -0.007  -0.014  -0.326   0.002   0.004
 -0.001  -0.002   0.002  -0.341   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.307   0.048   0.084
 -0.406   0.059  -0.045  -0.007  -0.012
  0.307  -0.045   0.034   0.005   0.009
  0.048  -0.007   0.005   0.001   0.001
  0.084  -0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1379: real time      0.1380
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1232: real time      0.1232
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50714    13.68210    -2.32712     4.46024     2.56755     0.70183
  Hartree     8.21630    10.23425     8.10736     0.58130     0.33463     0.09148
  E(xc)      -5.83163    -5.64228    -5.84185     0.05593     0.03220     0.00880
  Local     -15.85742   -27.46772   -15.23063    -3.38842    -1.95056    -0.53317
  n-local    -5.12975    -5.80044    -5.09350    -0.19814    -0.11407    -0.03114
  augment     0.25578     0.21245     0.25819    -0.01281    -0.00738    -0.00202
  Kinetic    19.73768    13.66982    20.06525    -1.79224    -1.03171    -0.28198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10643    -1.10207    -0.05256    -0.29415    -0.16933    -0.04621
  in kB      -0.17052    -1.76570    -0.08421    -0.47128    -0.27130    -0.07404
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.170      -1.764       0.002      -0.471      -0.285      -0.078

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

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.508E+01 0.186E+02 0.293E+01   -.585E+01 -.214E+02 -.337E+01   0.115E+01 0.422E+01 0.664E+00   0.508E-04 0.190E-03 0.356E-04
   -.508E+01 -.186E+02 -.293E+01   0.585E+01 0.214E+02 0.337E+01   -.115E+01 -.422E+01 -.664E+00   0.507E-04 0.183E-03 0.372E-04
 -----------------------------------------------------------------------------------------------
   -.136E-03 -.517E-03 -.906E-04   0.000E+00 0.000E+00 0.000E+00   -.114E-04 -.460E-04 -.931E-05   0.102E-03 0.373E-03 0.728E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89573      4.61852      4.93998         0.384376      1.406762      0.221317
      5.10427      5.38148      5.06002        -0.384422     -1.406952     -0.221344
 -----------------------------------------------------------------------------------
    total drift:                               -0.000046     -0.000190     -0.000027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350321 eV

  energy  without entropy=       -6.73350321  energy(sigma->0) =       -6.73350321
 d Force =-0.1962640E-06[-0.245E-03, 0.245E-03]  d Energy = 0.4631947E-05-0.483E-05
 d Force =-0.4858385E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.4859546E-05 0.116E-08
 


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


    POTLOK:  cpu time      0.1534: real time      0.1534


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733503  see above
  kinetic energy EKIN   =         0.027512
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.26 K)
  nose potential ES     =        -0.003227
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0105: real time      0.0105
     LOOP+:  cpu time      1.3592: real time      1.3611


--------------------------------------- Ionic step       74  -------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1077: real time      0.1079
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4232: real time      0.4234

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5507116E-05  (-0.3324832E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.61834E-04    rms(broyden)= 0.61754E-04
  rms(prec ) = 0.93126E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785050
  -Hartree energ DENC   =       -26.55782718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633108
  PAW double counting   =        20.26941149      -20.31439743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855246
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349758 eV

  energy without entropy =       -6.73349758  energy(sigma->0) =       -6.73349758


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8740465E-06  (-0.3946909E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785050
  -Hartree energ DENC   =       -26.55781564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632771
  PAW double counting   =        20.26936967      -20.31435548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856163
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349845 eV

  energy without entropy =       -6.73349845  energy(sigma->0) =       -6.73349845


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3371
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4044     alpha+bet : -0.0552

 val. band max:      -10.0742808147   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1842582708   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8900225439
 Fermi energy:        -9.9978004430

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1843      0.00000
      3       0.2069      0.00000
      4       0.9287      0.00000
      5       0.9329      0.00000
      6       1.3357      0.00000
      7       1.3484      0.00000
      8       1.3712      0.00000
      9       1.8499      0.00000
     10       2.2221      0.00000
     11       2.2485      0.00000
     12       2.6879      0.00000
     13       2.6957      0.00000
     14       2.7301      0.00000
     15       2.8238      0.00000
     16       2.8520      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.002  -0.004
 -0.007  -0.014  -0.326   0.002   0.004
 -0.001  -0.002   0.002  -0.341   0.001
 -0.002  -0.004   0.004   0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.308   0.042   0.084
 -0.406   0.059  -0.045  -0.006  -0.012
  0.308  -0.045   0.034   0.005   0.009
  0.042  -0.006   0.005   0.001   0.001
  0.084  -0.012   0.009   0.001   0.003


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


    CHARGE:  cpu time      0.1342: real time      0.1348
    FORLOC:  cpu time      0.0109: real time      0.0109
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0160: real time      0.0161
    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      -1.50016    13.77706    -2.42905     4.48582     2.22878     0.60919
  Hartree     8.21723    10.24688     8.09382     0.58463     0.29048     0.07940
  E(xc)      -5.83154    -5.64109    -5.84312     0.05625     0.02795     0.00764
  Local     -15.86276   -27.54033   -15.15271    -3.40786    -1.69320    -0.46280
  n-local    -5.13006    -5.80463    -5.08900    -0.19928    -0.09902    -0.02703
  augment     0.25577     0.21218     0.25846    -0.01289    -0.00641    -0.00175
  Kinetic    19.73491    13.63187    20.10603    -1.80253    -0.89559    -0.24477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10687    -1.10832    -0.04582    -0.29585    -0.14701    -0.04011
  in kB      -0.17123    -1.77573    -0.07341    -0.47400    -0.23553    -0.06427
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.171      -1.774       0.013      -0.474      -0.247      -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
 -----------------------------------------------------------------------------------------------
   0.510E+01 0.187E+02 0.253E+01   -.587E+01 -.215E+02 -.292E+01   0.116E+01 0.423E+01 0.574E+00   -.454E-04 -.181E-03 -.194E-04
   -.510E+01 -.187E+02 -.253E+01   0.587E+01 0.215E+02 0.292E+01   -.116E+01 -.423E+01 -.574E+00   -.395E-04 -.137E-03 -.228E-04
 -----------------------------------------------------------------------------------------------
   0.114E-03 0.431E-03 0.617E-04   0.000E+00 0.000E+00 0.000E+00   0.100E-04 0.400E-04 0.686E-05   -.850E-04 -.318E-03 -.422E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89544      4.61742      4.94805         0.385490      1.411010      0.191547
      5.10456      5.38258      5.05195        -0.385451     -1.410857     -0.191521
 -----------------------------------------------------------------------------------
    total drift:                                0.000039      0.000153      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349845 eV

  energy  without entropy=       -6.73349845  energy(sigma->0) =       -6.73349845
 d Force =-0.6463392E-06[-0.246E-03, 0.245E-03]  d Energy =-0.4754628E-05 0.411E-05
 d Force =-0.4322683E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.4333552E-05 0.109E-07
 


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


    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  =        -6.733498  see above
  kinetic energy EKIN   =         0.027539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.57 K)
  nose potential ES     =        -0.003252
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0775: real time      0.0777
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3370: real time      1.3395


--------------------------------------- Ionic step       75  -------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0780
    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      0.1084: real time      0.1084
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4264

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7398786E-05  (-0.2029198E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.54752E-04    rms(broyden)= 0.54668E-04
  rms(prec ) = 0.11055E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785425
  -Hartree energ DENC   =       -26.55779957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633515
  PAW double counting   =        20.26821586      -20.31320182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14858048
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349018 eV

  energy without entropy =       -6.73349018  energy(sigma->0) =       -6.73349018


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1113
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4138: real time      0.4140

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1860029E-05  (-0.8477272E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.34943E-04    rms(broyden)= 0.34938E-04
  rms(prec ) = 0.87631E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3233
  2.3233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785425
  -Hartree energ DENC   =       -26.55781860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633505
  PAW double counting   =        20.26822773      -20.31321367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856322
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349204 eV

  energy without entropy =       -6.73349204  energy(sigma->0) =       -6.73349204


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0671
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1186: real time      0.1186
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4157: real time      0.4163

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4517315E-05  (-0.5902866E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.21517E-04    rms(broyden)= 0.21516E-04
  rms(prec ) = 0.57490E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4808
  1.4808  1.4808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785425
  -Hartree energ DENC   =       -26.55785829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633355
  PAW double counting   =        20.26820697      -20.31319292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852654
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349656 eV

  energy without entropy =       -6.73349656  energy(sigma->0) =       -6.73349656


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0577
    SETDIJ:  cpu time      0.0652: real time      0.0653
     EDDAV:  cpu time      0.0582: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1137: real time      0.1137
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4196: real time      0.4197

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1225045E-05  (-0.7541345E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.99889E-05    rms(broyden)= 0.99889E-05
  rms(prec ) = 0.44370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2405
  6.7949  1.1395  1.7871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785425
  -Hartree energ DENC   =       -26.55786368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633233
  PAW double counting   =        20.26819369      -20.31317963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852118
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349778 eV

  energy without entropy =       -6.73349778  energy(sigma->0) =       -6.73349778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1178: real time      0.1178
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4151: real time      0.4151

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4678677E-05  (-0.1916135E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.20469E-05    rms(broyden)= 0.20467E-05
  rms(prec ) = 0.26612E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1550
  8.6104  1.5378  1.5378  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785425
  -Hartree energ DENC   =       -26.55790667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632932
  PAW double counting   =        20.26814407      -20.31312994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847992
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350246 eV

  energy without entropy =       -6.73350246  energy(sigma->0) =       -6.73350246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0591
    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      0.1676: real time      0.1677

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4672088E-08  (-0.1984901E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785425
  -Hartree energ DENC   =       -26.55790576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632920
  PAW double counting   =        20.26814772      -20.31313359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350246 eV

  energy without entropy =       -6.73350246  energy(sigma->0) =       -6.73350246


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3840     alpha+bet : -0.0552

 val. band max:      -10.0742403583   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659249757   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9083153827
 Fermi energy:        -9.9976248597

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1659      0.00000
      3       0.2093      0.00000
      4       0.9332      0.00000
      5       0.9353      0.00000
      6       1.3507      0.00000
      7       1.3779      0.00000
      8       1.4001      0.00000
      9       1.8628      0.00000
     10       2.2760      0.00000
     11       2.2782      0.00000
     12       2.6961      0.00000
     13       2.7031      0.00000
     14       2.7380      0.00000
     15       2.8498      0.00000
     16       2.8749      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.002  -0.004
 -0.007  -0.014  -0.326   0.002   0.004
 -0.001  -0.002   0.002  -0.341   0.000
 -0.002  -0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.309   0.035   0.084
 -0.406   0.059  -0.045  -0.005  -0.012
  0.309  -0.045   0.034   0.004   0.009
  0.035  -0.005   0.004   0.000   0.001
  0.084  -0.012   0.009   0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1313: real time      0.1314
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49418    13.85855    -2.51651     4.50776     1.88623     0.51554
  Hartree     8.21801    10.25769     8.08219     0.58749     0.24583     0.06720
  E(xc)      -5.83147    -5.64008    -5.84421     0.05653     0.02365     0.00646
  Local     -15.86732   -27.60260   -15.08584    -3.42452    -1.43296    -0.39165
  n-local    -5.13032    -5.80823    -5.08512    -0.20026    -0.08380    -0.02287
  augment     0.25575     0.21194     0.25868    -0.01296    -0.00543    -0.00148
  Kinetic    19.73250    13.59932    20.14092    -1.81134    -0.75793    -0.20713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10728    -1.11366    -0.04015    -0.29730    -0.12441    -0.03394
  in kB      -0.17188    -1.78428    -0.06433    -0.47633    -0.19932    -0.05437
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.172      -1.783       0.023      -0.476      -0.209      -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
 -----------------------------------------------------------------------------------------------
   0.511E+01 0.187E+02 0.214E+01   -.588E+01 -.215E+02 -.246E+01   0.116E+01 0.424E+01 0.485E+00   -.536E-06 -.377E-05 -.108E-05
   -.511E+01 -.187E+02 -.214E+01   0.588E+01 0.215E+02 0.246E+01   -.116E+01 -.424E+01 -.485E+00   -.128E-05 -.651E-05 -.853E-06
 -----------------------------------------------------------------------------------------------
   0.262E-05 0.126E-04 0.208E-05   0.000E+00 0.000E+00 0.000E+00   -.383E-07 0.109E-05 0.232E-06   -.182E-05 -.103E-04 -.193E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89518      4.61648      4.95614         0.386389      1.414446      0.161689
      5.10482      5.38352      5.04386        -0.386388     -1.414443     -0.161689
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350246 eV

  energy  without entropy=       -6.73350246  energy(sigma->0) =       -6.73350246
 d Force =-0.9812066E-06[-0.246E-03, 0.244E-03]  d Energy = 0.4012906E-05-0.499E-05
 d Force =-0.3753444E-05[ 0.373E-02,-0.373E-02]  d Ewald  =-0.3754339E-05 0.895E-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  =        -6.733502  see above
  kinetic energy EKIN   =         0.027536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.54 K)
  nose potential ES     =        -0.003250
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 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      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      2.9967: real time      2.9994


--------------------------------------- Ionic step       76  -------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1212
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4341: real time      0.4342

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1525468E-04  (-0.1166195E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.38419E-04    rms(broyden)= 0.38349E-04
  rms(prec ) = 0.11686E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785741
  -Hartree energ DENC   =       -26.55804511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634618
  PAW double counting   =        20.26699446      -20.31198016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834643
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348720 eV

  energy without entropy =       -6.73348720  energy(sigma->0) =       -6.73348720


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0585
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0576: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1115: real time      0.1115
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4156: real time      0.4157

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2125194E-05  (-0.1301035E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.29272E-04    rms(broyden)= 0.29267E-04
  rms(prec ) = 0.10106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6222
  2.6222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785741
  -Hartree energ DENC   =       -26.55803327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634438
  PAW double counting   =        20.26700884      -20.31199458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14835853
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348933 eV

  energy without entropy =       -6.73348933  energy(sigma->0) =       -6.73348933


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0665: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1097: real time      0.1097
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4046: real time      0.4049

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8377756E-05  (-0.1575687E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.33061E-04    rms(broyden)= 0.33060E-04
  rms(prec ) = 0.58669E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5195
  1.0280  2.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785741
  -Hartree energ DENC   =       -26.55798056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633733
  PAW double counting   =        20.26713713      -20.31212303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841241
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349771 eV

  energy without entropy =       -6.73349771  energy(sigma->0) =       -6.73349771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0426: real time      0.0426
       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) :-0.4473544E-06  (-0.2889244E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785741
  -Hartree energ DENC   =       -26.55796993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633589
  PAW double counting   =        20.26712228      -20.31210815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842207
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349815 eV

  energy without entropy =       -6.73349815  energy(sigma->0) =       -6.73349815


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3971     alpha+bet : -0.0552

 val. band max:      -10.0742110371   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769018432   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8973091939
 Fermi energy:        -9.9976754038

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1769      0.00000
      3       0.2111      0.00000
      4       0.9276      0.00000
      5       0.9320      0.00000
      6       1.3268      0.00000
      7       1.3636      0.00000
      8       1.3925      0.00000
      9       1.8319      0.00000
     10       2.2559      0.00000
     11       2.2817      0.00000
     12       2.6933      0.00000
     13       2.6990      0.00000
     14       2.7328      0.00000
     15       2.8124      0.00000
     16       2.8614      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.001  -0.004
 -0.007  -0.014  -0.326   0.001   0.004
 -0.001  -0.001   0.001  -0.341   0.000
 -0.002  -0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.310   0.029   0.085
 -0.406   0.059  -0.045  -0.004  -0.012
  0.310  -0.045   0.034   0.003   0.009
  0.029  -0.004   0.003   0.000   0.001
  0.085  -0.012   0.009   0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1315: real time      0.1315
    FORLOC:  cpu time      0.0096: real time      0.0096
    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      0.1223: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48922    13.92640    -2.58933     4.52601     1.54066     0.42107
  Hartree     8.21867    10.26669     8.07252     0.58987     0.20079     0.05488
  E(xc)      -5.83141    -5.63924    -5.84513     0.05676     0.01932     0.00528
  Local     -15.87112   -27.65444   -15.03018    -3.43838    -1.17043    -0.31989
  n-local    -5.13053    -5.81122    -5.08190    -0.20107    -0.06845    -0.01868
  augment     0.25574     0.21174     0.25887    -0.01302    -0.00443    -0.00121
  Kinetic    19.73050    13.57223    20.16997    -1.81868    -0.61907    -0.16918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10762    -1.11810    -0.03543    -0.29851    -0.10162    -0.02772
  in kB      -0.17243    -1.79139    -0.05676    -0.47826    -0.16281    -0.04441
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.172      -1.791       0.031      -0.478      -0.171      -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
 -----------------------------------------------------------------------------------------------
   0.512E+01 0.187E+02 0.174E+01   -.590E+01 -.216E+02 -.201E+01   0.116E+01 0.425E+01 0.395E+00   0.293E-04 0.119E-03 0.964E-05
   -.512E+01 -.187E+02 -.174E+01   0.590E+01 0.216E+02 0.201E+01   -.116E+01 -.425E+01 -.395E+00   0.249E-04 0.834E-04 0.107E-04
 -----------------------------------------------------------------------------------------------
   -.719E-04 -.271E-03 -.265E-04   0.000E+00 0.000E+00 0.000E+00   -.598E-05 -.252E-04 -.209E-05   0.542E-04 0.203E-03 0.204E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89497      4.61569      4.96425         0.387127      1.417317      0.131804
      5.10503      5.38431      5.03575        -0.387151     -1.417410     -0.131812
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000093     -0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349815 eV

  energy  without entropy=       -6.73349815  energy(sigma->0) =       -6.73349815
 d Force =-0.8410549E-06[-0.246E-03, 0.244E-03]  d Energy =-0.4309044E-05 0.347E-05
 d Force =-0.3155803E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.3156556E-05 0.752E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.027503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.16 K)
  nose potential ES     =        -0.003221
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.998
    WAVPRE:  cpu time      0.0754: 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      2.1593: real time      2.1612


--------------------------------------- Ionic step       77  -------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1145: real time      0.1145
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4263

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6242129E-06  (-0.2000061E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.98393E-05    rms(broyden)= 0.95450E-05
  rms(prec ) = 0.33031E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785995
  -Hartree energ DENC   =       -26.55785592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632989
  PAW double counting   =        20.26632996      -20.31131584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853280
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349833 eV

  energy without entropy =       -6.73349833  energy(sigma->0) =       -6.73349833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    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      0.1643: real time      0.1644

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4753196E-06  (-0.3301864E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785995
  -Hartree energ DENC   =       -26.55785616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632894
  PAW double counting   =        20.26630773      -20.31129359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853211
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349881 eV

  energy without entropy =       -6.73349881  energy(sigma->0) =       -6.73349881


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4000     alpha+bet : -0.0552

 val. band max:      -10.0742660556   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1798674729   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8943985826
 Fermi energy:        -9.9977628071

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1799      0.00000
      3       0.2078      0.00000
      4       0.9306      0.00000
      5       0.9323      0.00000
      6       1.3407      0.00000
      7       1.3559      0.00000
      8       1.3743      0.00000
      9       1.8536      0.00000
     10       2.2313      0.00000
     11       2.2534      0.00000
     12       2.6919      0.00000
     13       2.6962      0.00000
     14       2.7316      0.00000
     15       2.8312      0.00000
     16       2.8559      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.001  -0.002
 -4.033  -6.864  -0.014  -0.001  -0.004
 -0.007  -0.014  -0.326   0.001   0.004
 -0.001  -0.001   0.001  -0.341   0.000
 -0.002  -0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.310   0.022   0.085
 -0.406   0.059  -0.045  -0.003  -0.012
  0.310  -0.045   0.034   0.002   0.009
  0.022  -0.003   0.002   0.000   0.001
  0.085  -0.012   0.009   0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1370: real time      0.1370
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1225: real time      0.1225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48526    13.98048    -2.64736     4.54054     1.19282     0.32600
  Hartree     8.21921    10.27390     8.06481     0.59177     0.15546     0.04249
  E(xc)      -5.83136    -5.63856    -5.84584     0.05694     0.01496     0.00409
  Local     -15.87415   -27.69582   -14.98582    -3.44943    -0.90619    -0.24766
  n-local    -5.13071    -5.81362    -5.07934    -0.20171    -0.05299    -0.01446
  augment     0.25573     0.21158     0.25904    -0.01306    -0.00342    -0.00094
  Kinetic    19.72895    13.55061    20.19323    -1.82452    -0.47931    -0.13098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10785    -1.12167    -0.03153    -0.29947    -0.07867    -0.02146
  in kB      -0.17280    -1.79712    -0.05052    -0.47981    -0.12605    -0.03439
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.173      -1.797       0.037      -0.480      -0.133      -0.036

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.513E+01 0.188E+02 0.135E+01   -.590E+01 -.216E+02 -.155E+01   0.116E+01 0.426E+01 0.306E+00   -.836E-05 -.363E-04 0.371E-06
   -.513E+01 -.188E+02 -.135E+01   0.590E+01 0.216E+02 0.155E+01   -.116E+01 -.426E+01 -.306E+00   -.560E-05 -.117E-04 -.213E-05
 -----------------------------------------------------------------------------------------------
   0.176E-04 0.619E-04 0.592E-05   0.000E+00 0.000E+00 0.000E+00   0.211E-05 0.646E-05 0.133E-05   -.140E-04 -.480E-04 -.176E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89481      4.61507      4.97237         0.387753      1.419680      0.101949
      5.10519      5.38493      5.02763        -0.387747     -1.419660     -0.101944
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000020      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349881 eV

  energy  without entropy=       -6.73349881  energy(sigma->0) =       -6.73349881
 d Force =-0.9687164E-07[-0.244E-03, 0.244E-03]  d Energy = 0.6521782E-06-0.749E-06
 d Force =-0.2535399E-05[ 0.372E-02,-0.372E-02]  d Ewald  =-0.2536003E-05 0.604E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1563


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733499  see above
  kinetic energy EKIN   =         0.027443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.46 K)
  nose potential ES     =        -0.003164
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.997
    WAVPRE:  cpu time      0.0732: real time      0.0732
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3334: real time      1.3350


--------------------------------------- Ionic step       78  -------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4316: real time      0.4317

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8379250E-06  (-0.1297257E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.45129E-04    rms(broyden)= 0.45044E-04
  rms(prec ) = 0.65031E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786184
  -Hartree energ DENC   =       -26.55787187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633236
  PAW double counting   =        20.26561739      -20.31060366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349917 eV

  energy without entropy =       -6.73349917  energy(sigma->0) =       -6.73349917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4491377E-06  (-0.1063213E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786184
  -Hartree energ DENC   =       -26.55786224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632981
  PAW double counting   =        20.26561637      -20.31060246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349962 eV

  energy without entropy =       -6.73349962  energy(sigma->0) =       -6.73349962


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3993     alpha+bet : -0.0552

 val. band max:      -10.0742646813   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1793612307   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8949034506
 Fermi energy:        -9.9977541839

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1794      0.00000
      3       0.2078      0.00000
      4       0.9306      0.00000
      5       0.9322      0.00000
      6       1.3416      0.00000
      7       1.3563      0.00000
      8       1.3758      0.00000
      9       1.8547      0.00000
     10       2.2318      0.00000
     11       2.2552      0.00000
     12       2.6924      0.00000
     13       2.6963      0.00000
     14       2.7315      0.00000
     15       2.8314      0.00000
     16       2.8571      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.000  -0.002
 -4.033  -6.864  -0.014  -0.001  -0.004
 -0.007  -0.014  -0.326   0.001   0.004
 -0.000  -0.001   0.001  -0.341   0.000
 -0.002  -0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.310   0.016   0.085
 -0.406   0.059  -0.045  -0.002  -0.012
  0.310  -0.045   0.035   0.002   0.009
  0.016  -0.002   0.002   0.000   0.000
  0.085  -0.012   0.009   0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1290: real time      0.1290
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    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      -1.48233    14.02073    -2.69053     4.55134     0.84349     0.23052
  Hartree     8.21960    10.27925     8.05907     0.59317     0.10993     0.03004
  E(xc)      -5.83132    -5.63805    -5.84638     0.05707     0.01058     0.00289
  Local     -15.87639   -27.72658   -14.95281    -3.45763    -0.64079    -0.17512
  n-local    -5.13084    -5.81540    -5.07743    -0.20219    -0.03747    -0.01023
  augment     0.25572     0.21146     0.25918    -0.01309    -0.00242    -0.00067
  Kinetic    19.72777    13.53452    20.21048    -1.82886    -0.33893    -0.09261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10805    -1.12433    -0.02868    -0.30018    -0.05562    -0.01517
  in kB      -0.17312    -1.80137    -0.04596    -0.48094    -0.08911    -0.02431
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.173      -1.801       0.042      -0.481      -0.094      -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
 -----------------------------------------------------------------------------------------------
   0.514E+01 0.188E+02 0.952E+00   -.591E+01 -.216E+02 -.110E+01   0.116E+01 0.426E+01 0.216E+00   0.360E-04 0.119E-03 0.710E-05
   -.514E+01 -.188E+02 -.952E+00   0.591E+01 0.216E+02 0.110E+01   -.116E+01 -.426E+01 -.216E+00   0.366E-04 0.135E-03 0.869E-05
 -----------------------------------------------------------------------------------------------
   -.962E-04 -.336E-03 -.182E-04   0.000E+00 0.000E+00 0.000E+00   -.102E-04 -.314E-04 -.298E-05   0.726E-04 0.254E-03 0.158E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89468      4.61461      4.98048         0.388194      1.421309      0.072044
      5.10532      5.38539      5.01952        -0.388228     -1.421422     -0.072049
 -----------------------------------------------------------------------------------
    total drift:                               -0.000034     -0.000114     -0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349962 eV

  energy  without entropy=       -6.73349962  energy(sigma->0) =       -6.73349962
 d Force = 0.7649482E-06[-0.243E-03, 0.244E-03]  d Energy = 0.8117431E-06-0.468E-07
 d Force =-0.1898074E-05[ 0.371E-02,-0.371E-02]  d Ewald  =-0.1898523E-05 0.449E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1624: real time      0.1624


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.027355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.44 K)
  nose potential ES     =        -0.003080
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0735: 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      1.3382: real time      1.3397


--------------------------------------- Ionic step       79  -------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1136: real time      0.1136
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4275: real time      0.4276

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1244648E-05  (-0.7146558E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.66340E-04    rms(broyden)= 0.66291E-04
  rms(prec ) = 0.89411E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786309
  -Hartree energ DENC   =       -26.55782901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632436
  PAW double counting   =        20.26527001      -20.31025560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855969
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350041 eV

  energy without entropy =       -6.73350041  energy(sigma->0) =       -6.73350041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    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
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4010844E-06  (-0.3986564E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786309
  -Hartree energ DENC   =       -26.55785493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632731
  PAW double counting   =        20.26526975      -20.31025551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350081 eV

  energy without entropy =       -6.73350081  energy(sigma->0) =       -6.73350081


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3371
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.3983     alpha+bet : -0.0552

 val. band max:      -10.0742684777   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1785652437   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8957032340
 Fermi energy:        -9.9977535516

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1786      0.00000
      3       0.2078      0.00000
      4       0.9310      0.00000
      5       0.9321      0.00000
      6       1.3421      0.00000
      7       1.3580      0.00000
      8       1.3771      0.00000
      9       1.8558      0.00000
     10       2.2335      0.00000
     11       2.2569      0.00000
     12       2.6938      0.00000
     13       2.6956      0.00000
     14       2.7318      0.00000
     15       2.8324      0.00000
     16       2.8578      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.000  -0.002
 -4.033  -6.864  -0.014  -0.000  -0.004
 -0.007  -0.014  -0.326   0.000   0.004
 -0.000  -0.000   0.000  -0.341   0.000
 -0.002  -0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.311   0.009   0.085
 -0.406   0.059  -0.045  -0.001  -0.012
  0.311  -0.045   0.035   0.001   0.009
  0.009  -0.001   0.001   0.000   0.000
  0.085  -0.012   0.009   0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1343
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    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      -1.48042    14.04711    -2.71883     4.55839     0.49340     0.13484
  Hartree     8.21985    10.28275     8.05532     0.59409     0.06431     0.01758
  E(xc)      -5.83129    -5.63772    -5.84673     0.05716     0.00619     0.00169
  Local     -15.87785   -27.74675   -14.93119    -3.46299    -0.37484    -0.10244
  n-local    -5.13093    -5.81656    -5.07618    -0.20251    -0.02192    -0.00598
  augment     0.25571     0.21138     0.25929    -0.01310    -0.00141    -0.00039
  Kinetic    19.72702    13.52400    20.22178    -1.83169    -0.19827    -0.05418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10817    -1.12605    -0.02679    -0.30064    -0.03255    -0.00888
  in kB      -0.17330    -1.80413    -0.04293    -0.48168    -0.05215    -0.01423
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.173      -1.804       0.044      -0.482      -0.055      -0.015

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.514E+01 0.188E+02 0.556E+00   -.592E+01 -.216E+02 -.640E+00   0.117E+01 0.426E+01 0.126E+00   -.535E-04 -.197E-03 -.677E-05
   -.514E+01 -.188E+02 -.556E+00   0.592E+01 0.216E+02 0.640E+00   -.117E+01 -.426E+01 -.126E+00   -.488E-04 -.166E-03 -.858E-05
 -----------------------------------------------------------------------------------------------
   0.134E-03 0.482E-03 0.154E-04   0.000E+00 0.000E+00 0.000E+00   0.131E-04 0.443E-04 0.209E-05   -.102E-03 -.363E-03 -.154E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89460      4.61430      4.98859         0.388541      1.422550      0.042123
      5.10540      5.38570      5.01141        -0.388496     -1.422387     -0.042121
 -----------------------------------------------------------------------------------
    total drift:                                0.000044      0.000164      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350081 eV

  energy  without entropy=       -6.73350081  energy(sigma->0) =       -6.73350081
 d Force = 0.9280268E-06[-0.242E-03, 0.244E-03]  d Energy = 0.1196595E-05-0.269E-06
 d Force =-0.1249686E-05[ 0.370E-02,-0.370E-02]  d Ewald  =-0.1249979E-05 0.293E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1561: real time      0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.027242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.13 K)
  nose potential ES     =        -0.002972
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0761: real time      0.0761
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3323: real time      1.3343


--------------------------------------- Ionic step       80  -------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0746
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1215: real time      0.1215
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4323: real time      0.4324

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2908647E-05  (-0.5635608E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.74919E-04    rms(broyden)= 0.74862E-04
  rms(prec ) = 0.96448E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786370
  -Hartree energ DENC   =       -26.55793411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633350
  PAW double counting   =        20.26504846      -20.31003456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350332 eV

  energy without entropy =       -6.73350332  energy(sigma->0) =       -6.73350332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6875034E-07  (-0.2352053E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786370
  -Hartree energ DENC   =       -26.55791731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633101
  PAW double counting   =        20.26503031      -20.31001630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848124
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350339 eV

  energy without entropy =       -6.73350339  energy(sigma->0) =       -6.73350339


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3892     alpha+bet : -0.0552

 val. band max:      -10.0742406218   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703634438   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9038771781
 Fermi energy:        -9.9976776453

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1704      0.00000
      3       0.2090      0.00000
      4       0.9320      0.00000
      5       0.9340      0.00000
      6       1.3503      0.00000
      7       1.3722      0.00000
      8       1.3875      0.00000
      9       1.8631      0.00000
     10       2.2542      0.00000
     11       2.2700      0.00000
     12       2.6969      0.00000
     13       2.7002      0.00000
     14       2.7347      0.00000
     15       2.8451      0.00000
     16       2.8660      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007  -0.000  -0.002
 -4.033  -6.864  -0.014  -0.000  -0.004
 -0.007  -0.014  -0.326   0.000   0.004
 -0.000  -0.000   0.000  -0.341   0.000
 -0.002  -0.004   0.004   0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.311   0.003   0.085
 -0.406   0.059  -0.045  -0.000  -0.012
  0.311  -0.045   0.035   0.000   0.009
  0.003  -0.000   0.000   0.000   0.000
  0.085  -0.012   0.009   0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1347: real time      0.1347
    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      0.0167: real time      0.0167
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.47954    14.05967    -2.73227     4.56171     0.14330     0.03916
  Hartree     8.21996    10.28441     8.05353     0.59452     0.01868     0.00511
  E(xc)      -5.83129    -5.63757    -5.84690     0.05720     0.00180     0.00049
  Local     -15.87852   -27.75633   -14.92092    -3.46550    -0.10887    -0.02975
  n-local    -5.13096    -5.81712    -5.07558    -0.20265    -0.00637    -0.00174
  augment     0.25571     0.21135     0.25934    -0.01310    -0.00041    -0.00011
  Kinetic    19.72664    13.51897    20.22712    -1.83302    -0.05760    -0.01574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10825    -1.12688    -0.02592    -0.30084    -0.00946    -0.00258
  in kB      -0.17344    -1.80545    -0.04154    -0.48201    -0.01516    -0.00413
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.173      -1.805       0.046      -0.482      -0.017      -0.005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.514E+01 0.188E+02 0.162E+00   -.592E+01 -.217E+02 -.186E+00   0.117E+01 0.427E+01 0.366E-01   0.538E-04 0.193E-03 0.948E-05
   -.514E+01 -.188E+02 -.162E+00   0.592E+01 0.217E+02 0.186E+00   -.117E+01 -.427E+01 -.366E-01   0.524E-04 0.193E-03 0.618E-05
 -----------------------------------------------------------------------------------------------
   -.149E-03 -.534E-03 -.460E-05   0.000E+00 0.000E+00 0.000E+00   -.142E-04 -.484E-04 0.212E-06   0.106E-03 0.386E-03 0.157E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89457      4.61416      4.99669         0.388635      1.422876      0.012231
      5.10543      5.38584      5.00331        -0.388692     -1.423072     -0.012220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000057     -0.000196      0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350339 eV

  energy  without entropy=       -6.73350339  energy(sigma->0) =       -6.73350339
 d Force = 0.4894621E-06[-0.242E-03, 0.243E-03]  d Energy = 0.2576313E-05-0.209E-05
 d Force =-0.5961604E-06[ 0.368E-02,-0.368E-02]  d Ewald  =-0.6061125E-06 0.995E-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  =        -6.733503  see above
  kinetic energy EKIN   =         0.027105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.54 K)
  nose potential ES     =        -0.002842
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0775: real time      0.0775
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0092
     LOOP+:  cpu time      1.3440: real time      1.3456


--------------------------------------- Ionic step       81  -------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0761
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1229: real time      0.1229
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4384: real time      0.4385

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1067842E-05  (-0.9503664E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.65458E-04    rms(broyden)= 0.65382E-04
  rms(prec ) = 0.86355E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786364
  -Hartree energ DENC   =       -26.55794085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633090
  PAW double counting   =        20.26499711      -20.30998288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350225 eV

  energy without entropy =       -6.73350225  energy(sigma->0) =       -6.73350225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1720: real time      0.1720

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2097212E-06  (-0.2557364E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786364
  -Hartree energ DENC   =       -26.55793288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633001
  PAW double counting   =        20.26499893      -20.30998472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350246 eV

  energy without entropy =       -6.73350246  energy(sigma->0) =       -6.73350246


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3370
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0742319428   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1716804115   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9025515313
 Fermi energy:        -9.9976493092

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1717      0.00000
      3       0.2105      0.00000
      4       0.9304      0.00000
      5       0.9339      0.00000
      6       1.3339      0.00000
      7       1.3704      0.00000
      8       1.3979      0.00000
      9       1.8424      0.00000
     10       2.2646      0.00000
     11       2.2843      0.00000
     12       2.6977      0.00000
     13       2.6989      0.00000
     14       2.7369      0.00000
     15       2.8214      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
 -2.341  -4.033  -0.007   0.000  -0.002
 -4.033  -6.864  -0.014   0.000  -0.004
 -0.007  -0.014  -0.326  -0.000   0.004
  0.000   0.000  -0.000  -0.341  -0.000
 -0.002  -0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.311  -0.004   0.085
 -0.406   0.059  -0.045   0.001  -0.012
  0.311  -0.045   0.035  -0.000   0.009
 -0.004   0.001  -0.000   0.000  -0.000
  0.085  -0.012   0.009  -0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1335: real time      0.1335
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1129
    FORHAR:  cpu time      0.0162: 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      -1.47967    14.05848    -2.73095     4.56131    -0.20607    -0.05631
  Hartree     8.21994    10.28425     8.05371     0.59447    -0.02685    -0.00734
  E(xc)      -5.83129    -5.63758    -5.84689     0.05720    -0.00258    -0.00071
  Local     -15.87842   -27.75541   -14.92193    -3.46520     0.15654     0.04278
  n-local    -5.13096    -5.81706    -5.07564    -0.20264     0.00915     0.00250
  augment     0.25571     0.21135     0.25934    -0.01310     0.00059     0.00016
  Kinetic    19.72670    13.51946    20.22657    -1.83286     0.08279     0.02262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10824    -1.12678    -0.02604    -0.30082     0.01358     0.00370
  in kB      -0.17342    -1.80530    -0.04171    -0.48197     0.02176     0.00593
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.173      -1.805       0.045      -0.482       0.022       0.006

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.514E+01 0.188E+02 -.232E+00   -.592E+01 -.217E+02 0.267E+00   0.117E+01 0.427E+01 -.527E-01   -.471E-04 -.165E-03 -.440E-06
   -.514E+01 -.188E+02 0.232E+00   0.592E+01 0.217E+02 -.267E+00   -.117E+01 -.427E+01 0.527E-01   -.474E-04 -.176E-03 -.847E-06
 -----------------------------------------------------------------------------------------------
   0.132E-03 0.467E-03 -.517E-05   0.000E+00 0.000E+00 0.000E+00   0.126E-04 0.422E-04 -.202E-05   -.945E-04 -.341E-03 -.129E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89457      4.61417      5.00476         0.388664      1.423011     -0.017607
      5.10543      5.38583      4.99524        -0.388614     -1.422843      0.017599
 -----------------------------------------------------------------------------------
    total drift:                                0.000050      0.000169     -0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350246 eV

  energy  without entropy=       -6.73350246  energy(sigma->0) =       -6.73350246
 d Force =-0.2186473E-06[-0.241E-03, 0.241E-03]  d Energy =-0.9268709E-06 0.708E-06
 d Force = 0.5677866E-07[ 0.366E-02,-0.366E-02]  d Ewald  = 0.5679212E-07-0.135E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1575


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733502  see above
  kinetic energy EKIN   =         0.026946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.70 K)
  nose potential ES     =        -0.002690
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0733: real time      0.0733
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3502: real time      1.3518


--------------------------------------- Ionic step       82  -------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    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      0.1219: real time      0.1219
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      0.4339: real time      0.4340

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2907375E-05  (-0.9389534E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.56589E-04    rms(broyden)= 0.56504E-04
  rms(prec ) = 0.82165E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786293
  -Hartree energ DENC   =       -26.55795975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633364
  PAW double counting   =        20.26523972      -20.31022557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843674
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349935 eV

  energy without entropy =       -6.73349935  energy(sigma->0) =       -6.73349935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0666: real time      0.0668
     EDDAV:  cpu time      0.0433: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5642107E-06  (-0.2975312E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786293
  -Hartree energ DENC   =       -26.55795538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633321
  PAW double counting   =        20.26525020      -20.31023604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844126
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349991 eV

  energy without entropy =       -6.73349991  energy(sigma->0) =       -6.73349991


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0742206305   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762806124   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8979400181
 Fermi energy:        -9.9976765572

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1763      0.00000
      3       0.2111      0.00000
      4       0.9276      0.00000
      5       0.9322      0.00000
      6       1.3271      0.00000
      7       1.3647      0.00000
      8       1.3936      0.00000
      9       1.8328      0.00000
     10       2.2572      0.00000
     11       2.2825      0.00000
     12       2.6954      0.00000
     13       2.6976      0.00000
     14       2.7332      0.00000
     15       2.8131      0.00000
     16       2.8628      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.000  -0.002
 -4.033  -6.864  -0.014   0.000  -0.004
 -0.007  -0.014  -0.326  -0.000   0.004
  0.000   0.000  -0.000  -0.341  -0.000
 -0.002  -0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.311  -0.010   0.085
 -0.406   0.059  -0.045   0.002  -0.012
  0.311  -0.045   0.035  -0.001   0.009
 -0.010   0.002  -0.001   0.000  -0.000
  0.085  -0.012   0.009  -0.000   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1316: real time      0.1317
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48080    14.04366    -2.71499     4.55723    -0.55401    -0.15140
  Hartree     8.21979    10.28227     8.05583     0.59394    -0.07220    -0.01973
  E(xc)      -5.83131    -5.63777    -5.84669     0.05715    -0.00695    -0.00190
  Local     -15.87755   -27.74408   -14.93413    -3.46210     0.42088     0.11501
  n-local    -5.13091    -5.81641    -5.07634    -0.20245     0.02461     0.00672
  augment     0.25572     0.21139     0.25927    -0.01310     0.00159     0.00044
  Kinetic    19.72715    13.52539    20.22019    -1.83122     0.22261     0.06082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10816    -1.12580    -0.02712    -0.30056     0.03652     0.00996
  in kB      -0.17330    -1.80374    -0.04345    -0.48155     0.05852     0.01596
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.173      -1.804       0.043      -0.482       0.060       0.016

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.514E+01 0.188E+02 -.625E+00   -.592E+01 -.216E+02 0.719E+00   0.117E+01 0.426E+01 -.142E+00   0.417E-04 0.159E-03 -.502E-05
   -.514E+01 -.188E+02 0.625E+00   0.592E+01 0.216E+02 -.719E+00   -.117E+01 -.426E+01 0.142E+00   0.398E-04 0.133E-03 -.435E-05
 -----------------------------------------------------------------------------------------------
   -.110E-03 -.396E-03 0.122E-04   0.000E+00 0.000E+00 0.000E+00   -.106E-04 -.358E-04 0.907E-06   0.814E-04 0.292E-03 -.937E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89462      4.61434      5.01281         0.388435      1.422252     -0.047320
      5.10538      5.38566      4.98719        -0.388474     -1.422393      0.047324
 -----------------------------------------------------------------------------------
    total drift:                               -0.000040     -0.000140      0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349991 eV

  energy  without entropy=       -6.73349991  energy(sigma->0) =       -6.73349991
 d Force =-0.9128334E-06[-0.240E-03, 0.238E-03]  d Energy =-0.2552886E-05 0.164E-05
 d Force = 0.7035972E-06[ 0.364E-02,-0.364E-02]  d Ewald  = 0.7135552E-06-0.996E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1596: real time      0.1596


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.026769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.64 K)
  nose potential ES     =        -0.002520
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3453: real time      1.3471


--------------------------------------- Ionic step       83  -------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1201
    MIXING:  cpu time      0.1217: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4355

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7452570E-08  (-0.7905950E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.52881E-04    rms(broyden)= 0.52803E-04
  rms(prec ) = 0.74577E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786159
  -Hartree energ DENC   =       -26.55795119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633391
  PAW double counting   =        20.26571833      -20.31070423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844418
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349934 eV

  energy without entropy =       -6.73349934  energy(sigma->0) =       -6.73349934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1646: real time      0.1647

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4046888E-06  (-0.2185057E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786159
  -Hartree energ DENC   =       -26.55794586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633320
  PAW double counting   =        20.26572212      -20.31070800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844922
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349974 eV

  energy without entropy =       -6.73349974  energy(sigma->0) =       -6.73349974


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3951     alpha+bet : -0.0552

 val. band max:      -10.0742246116   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1749499163   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8992746953
 Fermi energy:        -9.9976681595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1749      0.00000
      3       0.2108      0.00000
      4       0.9287      0.00000
      5       0.9325      0.00000
      6       1.3295      0.00000
      7       1.3665      0.00000
      8       1.3942      0.00000
      9       1.8354      0.00000
     10       2.2585      0.00000
     11       2.2826      0.00000
     12       2.6954      0.00000
     13       2.6980      0.00000
     14       2.7342      0.00000
     15       2.8162      0.00000
     16       2.8649      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.000  -0.002
 -4.033  -6.864  -0.014   0.001  -0.004
 -0.007  -0.014  -0.326  -0.001   0.004
  0.000   0.001  -0.001  -0.341  -0.000
 -0.002  -0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.310  -0.017   0.085
 -0.406   0.059  -0.045   0.002  -0.012
  0.310  -0.045   0.035  -0.002   0.009
 -0.017   0.002  -0.002   0.000  -0.001
  0.085  -0.012   0.009  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1211: real time      0.1211
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.48293    14.01538    -2.68458     4.54952    -0.89987    -0.24590
  Hartree     8.21951    10.27852     8.05987     0.59293    -0.11728    -0.03205
  E(xc)      -5.83133    -5.63812    -5.84631     0.05705    -0.01128    -0.00308
  Local     -15.87592   -27.72246   -14.95737    -3.45624     0.68362     0.18681
  n-local    -5.13081    -5.81516    -5.07769    -0.20211     0.03998     0.01091
  augment     0.25572     0.21148     0.25916    -0.01308     0.00258     0.00071
  Kinetic    19.72800    13.53668    20.20804    -1.82812     0.36158     0.09880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10802    -1.12395    -0.02914    -0.30006     0.05933     0.01619
  in kB      -0.17307    -1.80076    -0.04669    -0.48074     0.09506     0.02594
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.173      -1.801       0.039      -0.481       0.099       0.027

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.513E+01 0.188E+02 -.102E+01   -.591E+01 -.216E+02 0.117E+01   0.116E+01 0.426E+01 -.230E+00   -.368E-04 -.125E-03 0.490E-05
   -.513E+01 -.188E+02 0.102E+01   0.591E+01 0.216E+02 -.117E+01   -.116E+01 -.426E+01 0.230E+00   -.397E-04 -.150E-03 0.375E-05
 -----------------------------------------------------------------------------------------------
   0.105E-03 0.377E-03 -.164E-04   0.000E+00 0.000E+00 0.000E+00   0.103E-04 0.347E-04 -.870E-06   -.765E-04 -.275E-03 0.865E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89471      4.61467      5.02083         0.388134      1.421214     -0.076877
      5.10529      5.38533      4.97917        -0.388095     -1.421078      0.076869
 -----------------------------------------------------------------------------------
    total drift:                                0.000039      0.000136     -0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349974 eV

  energy  without entropy=       -6.73349974  energy(sigma->0) =       -6.73349974
 d Force =-0.1147044E-05[-0.238E-03, 0.236E-03]  d Energy =-0.1669744E-06-0.980E-06
 d Force = 0.1339064E-05[ 0.361E-02,-0.361E-02]  d Ewald  = 0.1339375E-05-0.310E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1558


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733500  see above
  kinetic energy EKIN   =         0.026578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.42 K)
  nose potential ES     =        -0.002336
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0736: 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      1.3460: real time      1.3477


--------------------------------------- Ionic step       84  -------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    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      0.1166: real time      0.1166
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4319: real time      0.4320

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2046009E-05  (-0.5942453E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.50956E-04    rms(broyden)= 0.50880E-04
  rms(prec ) = 0.65320E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785963
  -Hartree energ DENC   =       -26.55788138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632708
  PAW double counting   =        20.26637823      -20.31136406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850732
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350139 eV

  energy without entropy =       -6.73350139  energy(sigma->0) =       -6.73350139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6653693E-08  (-0.1617217E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785963
  -Hartree energ DENC   =       -26.55788022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632672
  PAW double counting   =        20.26637738      -20.31136321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850813
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350139 eV

  energy without entropy =       -6.73350139  energy(sigma->0) =       -6.73350139


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3926     alpha+bet : -0.0552

 val. band max:      -10.0742540648   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1725648742   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9016891906
 Fermi energy:        -9.9977056042

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1726      0.00000
      3       0.2089      0.00000
      4       0.9308      0.00000
      5       0.9329      0.00000
      6       1.3487      0.00000
      7       1.3713      0.00000
      8       1.3800      0.00000
      9       1.8537      0.00000
     10       2.2592      0.00000
     11       2.2623      0.00000
     12       2.6929      0.00000
     13       2.6983      0.00000
     14       2.7327      0.00000
     15       2.8464      0.00000
     16       2.8635      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.001  -0.004
 -0.007  -0.014  -0.326  -0.001   0.004
  0.001   0.001  -0.001  -0.341  -0.000
 -0.002  -0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.310  -0.023   0.085
 -0.406   0.059  -0.045   0.003  -0.012
  0.310  -0.045   0.034  -0.003   0.009
 -0.023   0.003  -0.003   0.000  -0.001
  0.085  -0.012   0.009  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1380: real time      0.1380
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.48604    13.97383    -2.63993     4.53822    -1.24299    -0.33967
  Hartree     8.21910    10.27301     8.06580     0.59146    -0.16200    -0.04427
  E(xc)      -5.83136    -5.63864    -5.84575     0.05691    -0.01558    -0.00426
  Local     -15.87355   -27.69072   -14.99150    -3.44766     0.94429     0.25804
  n-local    -5.13068    -5.81332    -5.07967    -0.20161     0.05522     0.01507
  augment     0.25573     0.21160     0.25902    -0.01306     0.00357     0.00098
  Kinetic    19.72925    13.55327    20.19023    -1.82358     0.49946     0.13647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10781    -1.12122    -0.03205    -0.29932     0.08197     0.02236
  in kB      -0.17272    -1.79640    -0.05135    -0.47956     0.13133     0.03582
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.173      -1.796       0.033      -0.479       0.136       0.037

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.513E+01 0.188E+02 -.140E+01   -.590E+01 -.216E+02 0.162E+01   0.116E+01 0.426E+01 -.318E+00   0.366E-04 0.132E-03 -.715E-05
   -.513E+01 -.188E+02 0.140E+01   0.590E+01 0.216E+02 -.162E+01   -.116E+01 -.426E+01 0.318E+00   0.379E-04 0.137E-03 -.929E-05
 -----------------------------------------------------------------------------------------------
   -.101E-03 -.368E-03 0.223E-04   0.000E+00 0.000E+00 0.000E+00   -.908E-05 -.337E-04 0.586E-06   0.745E-04 0.269E-03 -.164E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89484      4.61515      5.02880         0.387612      1.419324     -0.106246
      5.10516      5.38485      4.97120        -0.387648     -1.419456      0.106252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000035     -0.000132      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350139 eV

  energy  without entropy=       -6.73350139  energy(sigma->0) =       -6.73350139
 d Force =-0.7274618E-06[-0.236E-03, 0.235E-03]  d Energy = 0.1647974E-05-0.238E-05
 d Force = 0.1958395E-05[ 0.359E-02,-0.358E-02]  d Ewald  = 0.1958843E-05-0.448E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1598: 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  =        -6.733501  see above
  kinetic energy EKIN   =         0.026376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.07 K)
  nose potential ES     =        -0.002139
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0733: 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      1.3488: real time      1.3504


--------------------------------------- Ionic step       85  -------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1158: real time      0.1158
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4286: real time      0.4287

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4088545E-05  (-0.6097163E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.44965E-04    rms(broyden)= 0.44883E-04
  rms(prec ) = 0.69839E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785707
  -Hartree energ DENC   =       -26.55782214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632792
  PAW double counting   =        20.26727594      -20.31226187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856065
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349730 eV

  energy without entropy =       -6.73349730  energy(sigma->0) =       -6.73349730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: 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) :-0.6582934E-06  (-0.2136531E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785707
  -Hartree energ DENC   =       -26.55781767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632579
  PAW double counting   =        20.26725344      -20.31223928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856374
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349796 eV

  energy without entropy =       -6.73349796  energy(sigma->0) =       -6.73349796


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3370
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4021     alpha+bet : -0.0552

 val. band max:      -10.0742818689   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1820606836   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8922211853
 Fermi energy:        -9.9977912065

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1821      0.00000
      3       0.2073      0.00000
      4       0.9296      0.00000
      5       0.9326      0.00000
      6       1.3383      0.00000
      7       1.3520      0.00000
      8       1.3729      0.00000
      9       1.8520      0.00000
     10       2.2270      0.00000
     11       2.2513      0.00000
     12       2.6898      0.00000
     13       2.6961      0.00000
     14       2.7309      0.00000
     15       2.8269      0.00000
     16       2.8537      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.001  -0.004
 -0.007  -0.014  -0.326  -0.001   0.004
  0.001   0.001  -0.001  -0.341  -0.000
 -0.002  -0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.310  -0.030   0.085
 -0.406   0.059  -0.045   0.004  -0.012
  0.310  -0.045   0.034  -0.003   0.009
 -0.030   0.004  -0.003   0.000  -0.001
  0.085  -0.012   0.009  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1379: real time      0.1380
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -1.49011    13.91924    -2.58127     4.52340    -1.58281    -0.43253
  Hartree     8.21857    10.26577     8.07359     0.58953    -0.20628    -0.05638
  E(xc)      -5.83141    -5.63931    -5.84501     0.05672    -0.01985    -0.00542
  Local     -15.87045   -27.64901   -15.03634    -3.43641     1.20245     0.32859
  n-local    -5.13050    -5.81091    -5.08226    -0.20095     0.07032     0.01919
  augment     0.25574     0.21176     0.25885    -0.01301     0.00456     0.00124
  Kinetic    19.73089    13.57507    20.16684    -1.81763     0.63600     0.17378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10752    -1.11765    -0.03586    -0.29834     0.10439     0.02847
  in kB      -0.17227    -1.79068    -0.05745    -0.47800     0.16725     0.04561
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.172      -1.790       0.026      -0.478       0.174       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
 -----------------------------------------------------------------------------------------------
   0.512E+01 0.187E+02 -.179E+01   -.589E+01 -.216E+02 0.206E+01   0.116E+01 0.425E+01 -.406E+00   -.360E-04 -.142E-03 0.865E-05
   -.512E+01 -.187E+02 0.179E+01   0.589E+01 0.216E+02 -.206E+01   -.116E+01 -.425E+01 0.406E+00   -.303E-04 -.103E-03 0.841E-05
 -----------------------------------------------------------------------------------------------
   0.879E-04 0.329E-03 -.267E-04   0.000E+00 0.000E+00 0.000E+00   0.781E-05 0.312E-04 -.171E-05   -.662E-04 -.245E-03 0.171E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89501      4.61578      5.03674         0.387020      1.417120     -0.135461
      5.10499      5.38422      4.96326        -0.386990     -1.417004      0.135449
 -----------------------------------------------------------------------------------
    total drift:                                0.000029      0.000116     -0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349796 eV

  energy  without entropy=       -6.73349796  energy(sigma->0) =       -6.73349796
 d Force = 0.6065625E-07[-0.233E-03, 0.233E-03]  d Energy =-0.3436905E-05 0.350E-05
 d Force = 0.2557154E-05[ 0.356E-02,-0.356E-02]  d Ewald  = 0.2557733E-05-0.579E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.026167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.65 K)
  nose potential ES     =        -0.001934
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0096: real time      0.0096
     LOOP+:  cpu time      1.3383: real time      1.3400


--------------------------------------- Ionic step       86  -------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1143: real time      0.1143
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4228: real time      0.4230

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1161730E-05  (-0.8425733E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.49550E-04    rms(broyden)= 0.49479E-04
  rms(prec ) = 0.82715E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785394
  -Hartree energ DENC   =       -26.55783832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633330
  PAW double counting   =        20.26835143      -20.31333745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349614 eV

  energy without entropy =       -6.73349614  energy(sigma->0) =       -6.73349614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    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      0.1797: real time      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9733854E-06  (-0.2190301E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785394
  -Hartree energ DENC   =       -26.55785191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633346
  PAW double counting   =        20.26835010      -20.31333610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853302
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349711 eV

  energy without entropy =       -6.73349711  energy(sigma->0) =       -6.73349711


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:      -10.0742665088   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1847308859   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8895356229
 Fermi energy:        -9.9977907205

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1847      0.00000
      3       0.2068      0.00000
      4       0.9285      0.00000
      5       0.9328      0.00000
      6       1.3348      0.00000
      7       1.3479      0.00000
      8       1.3713      0.00000
      9       1.8501      0.00000
     10       2.2214      0.00000
     11       2.2485      0.00000
     12       2.6883      0.00000
     13       2.6951      0.00000
     14       2.7300      0.00000
     15       2.8225      0.00000
     16       2.8512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.002  -0.004
 -0.007  -0.014  -0.326  -0.002   0.004
  0.001   0.002  -0.002  -0.341  -0.000
 -0.002  -0.004   0.004  -0.000  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.309  -0.036   0.084
 -0.406   0.059  -0.045   0.005  -0.012
  0.309  -0.045   0.034  -0.004   0.009
 -0.036   0.005  -0.004   0.000  -0.001
  0.084  -0.012   0.009  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1380: real time      0.1382
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1241: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.49513    13.85185    -2.50887     4.50513    -1.91876    -0.52434
  Hartree     8.21790    10.25682     8.08321     0.58715    -0.25007    -0.06834
  E(xc)      -5.83148    -5.64016    -5.84412     0.05649    -0.02406    -0.00657
  Local     -15.86661   -27.59750   -15.09168    -3.42253     1.45767     0.39834
  n-local    -5.13028    -5.80794    -5.08547    -0.20014     0.08524     0.02326
  augment     0.25576     0.21196     0.25866    -0.01295     0.00552     0.00150
  Kinetic    19.73289    13.60198    20.13792    -1.81029     0.77100     0.21067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10721    -1.11325    -0.04060    -0.29713     0.12655     0.03451
  in kB      -0.17177    -1.78362    -0.06505    -0.47605     0.20275     0.05530
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.172      -1.783       0.018      -0.476       0.211       0.058

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.511E+01 0.187E+02 -.218E+01   -.588E+01 -.215E+02 0.250E+01   0.116E+01 0.424E+01 -.493E+00   0.334E-04 0.112E-03 -.135E-04
   -.511E+01 -.187E+02 0.218E+01   0.588E+01 0.215E+02 -.250E+01   -.116E+01 -.424E+01 0.493E+00   0.349E-04 0.143E-03 -.912E-05
 -----------------------------------------------------------------------------------------------
   -.928E-04 -.350E-03 0.407E-04   0.000E+00 0.000E+00 0.000E+00   -.814E-05 -.331E-04 0.405E-05   0.683E-04 0.254E-03 -.226E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89522      4.61655      5.04463         0.386226      1.414097     -0.164510
      5.10478      5.38345      4.95537        -0.386259     -1.414227      0.164532
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.000129      0.000022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349711 eV

  energy  without entropy=       -6.73349711  energy(sigma->0) =       -6.73349711
 d Force = 0.6705116E-06[-0.231E-03, 0.232E-03]  d Energy =-0.8466377E-06 0.152E-05
 d Force = 0.3131431E-05[ 0.353E-02,-0.353E-02]  d Ewald  = 0.3132138E-05-0.707E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733497  see above
  kinetic energy EKIN   =         0.025955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.20 K)
  nose potential ES     =        -0.001723
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0734: real time      0.0734
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3506: real time      1.3525


--------------------------------------- Ionic step       87  -------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1159: real time      0.1159
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4312: real time      0.4313

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4821839E-05  (-0.1392862E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.59957E-04    rms(broyden)= 0.59898E-04
  rms(prec ) = 0.81484E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785026
  -Hartree energ DENC   =       -26.55789103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633177
  PAW double counting   =        20.26941012      -20.31439594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849256
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350096 eV

  energy without entropy =       -6.73350096  energy(sigma->0) =       -6.73350096


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3584017E-06  (-0.1694932E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785026
  -Hartree energ DENC   =       -26.55789479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633169
  PAW double counting   =        20.26942658      -20.31441245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848904
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350132 eV

  energy without entropy =       -6.73350132  energy(sigma->0) =       -6.73350132


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3968     alpha+bet : -0.0552

 val. band max:      -10.0742445218   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1772865510   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8969579709
 Fermi energy:        -9.9977222922

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1773      0.00000
      3       0.2079      0.00000
      4       0.9313      0.00000
      5       0.9329      0.00000
      6       1.3434      0.00000
      7       1.3599      0.00000
      8       1.3792      0.00000
      9       1.8572      0.00000
     10       2.2358      0.00000
     11       2.2594      0.00000
     12       2.6922      0.00000
     13       2.6989      0.00000
     14       2.7325      0.00000
     15       2.8338      0.00000
     16       2.8591      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.002  -0.004
 -0.007  -0.014  -0.326  -0.002   0.004
  0.001   0.002  -0.002  -0.341  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.308  -0.042   0.084
 -0.406   0.059  -0.045   0.006  -0.012
  0.308  -0.045   0.034  -0.005   0.009
 -0.042   0.006  -0.005   0.001  -0.001
  0.084  -0.012   0.009  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.50107    13.77195    -2.42303     4.48348    -2.25035    -0.61496
  Hartree     8.21710    10.24619     8.09461     0.58433    -0.29329    -0.08015
  E(xc)      -5.83156    -5.64116    -5.84305     0.05622    -0.02822    -0.00771
  Local     -15.86206   -27.53641   -15.15730    -3.40608     1.70958     0.46718
  n-local    -5.13001    -5.80440    -5.08926    -0.19918     0.09998     0.02729
  augment     0.25577     0.21219     0.25844    -0.01288     0.00647     0.00177
  Kinetic    19.73525    13.63390    20.10360    -1.80159     0.90424     0.24708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10683    -1.10799    -0.04624    -0.29569     0.14841     0.04049
  in kB      -0.17116    -1.77520    -0.07408    -0.47375     0.23778     0.06487
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.171      -1.774       0.008      -0.473       0.247       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
 -----------------------------------------------------------------------------------------------
   0.510E+01 0.187E+02 -.256E+01   -.587E+01 -.215E+02 0.294E+01   0.116E+01 0.423E+01 -.580E+00   -.419E-04 -.161E-03 0.154E-04
   -.510E+01 -.187E+02 0.256E+01   0.587E+01 0.215E+02 -.294E+01   -.116E+01 -.423E+01 0.580E+00   -.416E-04 -.147E-03 0.186E-04
 -----------------------------------------------------------------------------------------------
   0.118E-03 0.427E-03 -.586E-04   0.000E+00 0.000E+00 0.000E+00   0.109E-04 0.389E-04 -.628E-05   -.835E-04 -.308E-03 0.341E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89547      4.61748      5.05246         0.385355      1.410790     -0.193449
      5.10453      5.38252      4.94754        -0.385309     -1.410632      0.193418
 -----------------------------------------------------------------------------------
    total drift:                                0.000045      0.000158     -0.000031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350132 eV

  energy  without entropy=       -6.73350132  energy(sigma->0) =       -6.73350132
 d Force = 0.7596433E-06[-0.229E-03, 0.231E-03]  d Energy = 0.4206856E-05-0.345E-05
 d Force = 0.3677759E-05[ 0.350E-02,-0.350E-02]  d Ewald  = 0.3678584E-05-0.825E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1597: real time      0.1597


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.025744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.74 K)
  nose potential ES     =        -0.001511
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3448: real time      1.3465


--------------------------------------- Ionic step       88  -------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0757
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1157
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4309: real time      0.4311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1477211E-05  (-0.2703236E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.57299E-04    rms(broyden)= 0.57235E-04
  rms(prec ) = 0.76817E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784606
  -Hartree energ DENC   =       -26.55795781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633256
  PAW double counting   =        20.27062314      -20.31560892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842389
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350243 eV

  energy without entropy =       -6.73350243  energy(sigma->0) =       -6.73350243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2275895E-06  (-0.2348834E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784606
  -Hartree energ DENC   =       -26.55795145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633203
  PAW double counting   =        20.27062640      -20.31561219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842994
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350266 eV

  energy without entropy =       -6.73350266  energy(sigma->0) =       -6.73350266


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3909     alpha+bet : -0.0552

 val. band max:      -10.0742149702   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714273613   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9027876090
 Fermi energy:        -9.9976305647

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1714      0.00000
      3       0.2103      0.00000
      4       0.9309      0.00000
      5       0.9339      0.00000
      6       1.3349      0.00000
      7       1.3703      0.00000
      8       1.3983      0.00000
      9       1.8443      0.00000
     10       2.2656      0.00000
     11       2.2832      0.00000
     12       2.6948      0.00000
     13       2.7026      0.00000
     14       2.7367      0.00000
     15       2.8225      0.00000
     16       2.8696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.002  -0.004
 -0.007  -0.014  -0.326  -0.002   0.004
  0.001   0.002  -0.002  -0.341  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.307  -0.049   0.084
 -0.406   0.059  -0.045   0.007  -0.012
  0.307  -0.045   0.034  -0.005   0.009
 -0.049   0.007  -0.005   0.001  -0.001
  0.084  -0.012   0.009  -0.001   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1325: real time      0.1326
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -1.50791    13.67980    -2.32404     4.45852    -2.57710    -0.70426
  Hartree     8.21619    10.23393     8.10777     0.58108    -0.33587    -0.09179
  E(xc)      -5.83164    -5.64231    -5.84182     0.05591    -0.03231    -0.00883
  Local     -15.85682   -27.46595   -15.23297    -3.38711     1.95780     0.53502
  n-local    -5.12971    -5.80033    -5.09364    -0.19807     0.11449     0.03125
  augment     0.25578     0.21246     0.25818    -0.01281     0.00741     0.00202
  Kinetic    19.73797    13.67073    20.06400    -1.79155     1.03553     0.28296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10640    -1.10192    -0.05278    -0.29403     0.16995     0.04637
  in kB      -0.17047    -1.76547    -0.08456    -0.47109     0.27229     0.07429
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.170      -1.764      -0.004      -0.471       0.283       0.077

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.508E+01 0.186E+02 -.294E+01   -.585E+01 -.214E+02 0.338E+01   0.115E+01 0.422E+01 -.666E+00   0.420E-04 0.160E-03 -.184E-04
   -.508E+01 -.186E+02 0.294E+01   0.585E+01 0.214E+02 -.338E+01   -.115E+01 -.422E+01 0.666E+00   0.399E-04 0.143E-03 -.206E-04
 -----------------------------------------------------------------------------------------------
   -.106E-03 -.411E-03 0.583E-04   0.000E+00 0.000E+00 0.000E+00   -.862E-05 -.382E-04 0.513E-05   0.820E-04 0.303E-03 -.390E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89576      4.61855      5.06025         0.384255      1.406670     -0.222165
      5.10424      5.38145      4.93975        -0.384288     -1.406816      0.222189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033     -0.000146      0.000024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350266 eV

  energy  without entropy=       -6.73350266  energy(sigma->0) =       -6.73350266
 d Force = 0.4190528E-06[-0.228E-03, 0.229E-03]  d Energy = 0.1346399E-05-0.927E-06
 d Force = 0.4193062E-05[ 0.348E-02,-0.347E-02]  d Ewald  = 0.4203823E-05-0.108E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733503  see above
  kinetic energy EKIN   =         0.025535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.32 K)
  nose potential ES     =        -0.001300
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3407: real time      1.3425


--------------------------------------- Ionic step       89  -------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1166: real time      0.1166
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4310: real time      0.4311

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5647796E-05  (-0.2554096E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.51973E-04    rms(broyden)= 0.51904E-04
  rms(prec ) = 0.92788E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784138
  -Hartree energ DENC   =       -26.55799884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633841
  PAW double counting   =        20.27185184      -20.31683758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837844
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349679 eV

  energy without entropy =       -6.73349679  energy(sigma->0) =       -6.73349679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1164: real time      0.1165
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4051: real time      0.4052

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1084746E-05  (-0.6851554E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.31771E-04    rms(broyden)= 0.31766E-04
  rms(prec ) = 0.69758E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2396
  2.2396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784138
  -Hartree energ DENC   =       -26.55798590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633678
  PAW double counting   =        20.27185473      -20.31684044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839084
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349787 eV

  energy without entropy =       -6.73349787  energy(sigma->0) =       -6.73349787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1122
    MIXING:  cpu time      0.1243: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time      0.4096: real time      0.4097

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2355821E-05  (-0.3296876E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.15478E-04    rms(broyden)= 0.15477E-04
  rms(prec ) = 0.45046E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4569
  1.3879  1.5260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784138
  -Hartree energ DENC   =       -26.55797184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633573
  PAW double counting   =        20.27187981      -20.31686560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840614
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350023 eV

  energy without entropy =       -6.73350023  energy(sigma->0) =       -6.73350023


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1733: real time      0.1734

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7130992E-06  (-0.4115677E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784138
  -Hartree energ DENC   =       -26.55796011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633436
  PAW double counting   =        20.27188033      -20.31686611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841722
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350094 eV

  energy without entropy =       -6.73350094  energy(sigma->0) =       -6.73350094


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3964     alpha+bet : -0.0552

 val. band max:      -10.0742086119   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1763631091   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8978455028
 Fermi energy:        -9.9976677315

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1764      0.00000
      3       0.2106      0.00000
      4       0.9285      0.00000
      5       0.9322      0.00000
      6       1.3279      0.00000
      7       1.3639      0.00000
      8       1.3935      0.00000
      9       1.8338      0.00000
     10       2.2575      0.00000
     11       2.2806      0.00000
     12       2.6913      0.00000
     13       2.7012      0.00000
     14       2.7334      0.00000
     15       2.8137      0.00000
     16       2.8623      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.003  -0.004
 -0.007  -0.014  -0.326  -0.003   0.004
  0.001   0.003  -0.003  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.306  -0.055   0.084
 -0.406   0.059  -0.045   0.008  -0.012
  0.306  -0.045   0.034  -0.006   0.009
 -0.055   0.008  -0.006   0.001  -0.002
  0.084  -0.012   0.009  -0.002   0.003


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1327: real time      0.1327
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1244: real time      0.1244
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.51564    13.57569    -2.21221     4.43032    -2.89856    -0.79212
  Hartree     8.21516    10.22010     8.12263     0.57740    -0.37777    -0.10325
  E(xc)      -5.83174    -5.64361    -5.84042     0.05556    -0.03635    -0.00993
  Local     -15.85091   -27.38636   -15.31846    -3.36569     2.20202     0.60177
  n-local    -5.12937    -5.79573    -5.09858    -0.19681     0.12877     0.03515
  augment     0.25580     0.21276     0.25785    -0.01273     0.00833     0.00227
  Kinetic    19.74106    13.71233    20.01931    -1.78022     1.16471     0.31826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10589    -1.09508    -0.06014    -0.29217     0.19116     0.05215
  in kB      -0.16965    -1.75450    -0.09636    -0.46811     0.30627     0.08355
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.170      -1.753      -0.017      -0.468       0.319       0.087

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.507E+01 0.185E+02 -.331E+01   -.583E+01 -.213E+02 0.382E+01   0.115E+01 0.420E+01 -.752E+00   0.973E-06 0.128E-04 0.276E-05
   -.507E+01 -.185E+02 0.331E+01   0.583E+01 0.213E+02 -.382E+01   -.115E+01 -.420E+01 0.752E+00   -.180E-05 -.156E-04 -.133E-05
 -----------------------------------------------------------------------------------------------
   -.162E-05 -.728E-05 -.182E-06   0.000E+00 0.000E+00 0.000E+00   0.203E-06 0.106E-06 -.445E-06   -.826E-06 -.282E-05 0.142E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89609      4.61976      5.06798         0.383062      1.402260     -0.250705
      5.10391      5.38024      4.93202        -0.383064     -1.402270      0.250705
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000010      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350094 eV

  energy  without entropy=       -6.73350094  energy(sigma->0) =       -6.73350094
 d Force = 0.2490916E-07[-0.226E-03, 0.226E-03]  d Energy =-0.1721720E-05 0.175E-05
 d Force = 0.4674949E-05[ 0.345E-02,-0.344E-02]  d Ewald  = 0.4675985E-05-0.104E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1601: real time      0.1602


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733501  see above
  kinetic energy EKIN   =         0.025333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.98 K)
  nose potential ES     =        -0.001095
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      2.1672: real time      2.1691


--------------------------------------- Ionic step       90  -------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0766
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1151: real time      0.1151
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4294: real time      0.4295

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4500909E-05  (-0.6619748E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.26808E-04    rms(broyden)= 0.26730E-04
  rms(prec ) = 0.69478E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783626
  -Hartree energ DENC   =       -26.55779028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633340
  PAW double counting   =        20.27318957      -20.31817547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857563
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349573 eV

  energy without entropy =       -6.73349573  energy(sigma->0) =       -6.73349573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0581
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1101: real time      0.1101
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.3984: real time      0.3985

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1225762E-05  (-0.1147875E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.19655E-04    rms(broyden)= 0.19650E-04
  rms(prec ) = 0.59105E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4542
  2.4542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783626
  -Hartree energ DENC   =       -26.55778951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633048
  PAW double counting   =        20.27317261      -20.31815843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857479
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349695 eV

  energy without entropy =       -6.73349695  energy(sigma->0) =       -6.73349695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1183: real time      0.1183
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4115: real time      0.4116

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3913310E-05  (-0.5114661E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.18107E-04    rms(broyden)= 0.18106E-04
  rms(prec ) = 0.36698E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5246
  0.9592  2.0900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783626
  -Hartree energ DENC   =       -26.55785651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633112
  PAW double counting   =        20.27319682      -20.31818278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851220
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350087 eV

  energy without entropy =       -6.73350087  energy(sigma->0) =       -6.73350087


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    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
    --------------------------------------------
      LOOP:  cpu time      0.1795: real time      0.1796

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3852205E-06  (-0.1248317E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783626
  -Hartree energ DENC   =       -26.55786001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633069
  PAW double counting   =        20.27318135      -20.31816729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850868
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350125 eV

  energy without entropy =       -6.73350125  energy(sigma->0) =       -6.73350125


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3998     alpha+bet : -0.0552

 val. band max:      -10.0742543396   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1796168417   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8946374979
 Fermi energy:        -9.9977473123

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1796      0.00000
      3       0.2076      0.00000
      4       0.9304      0.00000
      5       0.9332      0.00000
      6       1.3426      0.00000
      7       1.3549      0.00000
      8       1.3746      0.00000
      9       1.8526      0.00000
     10       2.2312      0.00000
     11       2.2536      0.00000
     12       2.6882      0.00000
     13       2.6995      0.00000
     14       2.7315      0.00000
     15       2.8318      0.00000
     16       2.8565      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.001  -0.002
 -4.033  -6.864  -0.014   0.003  -0.004
 -0.007  -0.014  -0.326  -0.003   0.004
  0.001   0.003  -0.003  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.305  -0.061   0.083
 -0.406   0.059  -0.044   0.009  -0.012
  0.305  -0.044   0.033  -0.007   0.009
 -0.061   0.009  -0.007   0.001  -0.002
  0.083  -0.012   0.009  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1324: real time      0.1327
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.52424    13.45992    -2.08785     4.39897    -3.21436    -0.87844
  Hartree     8.21403    10.20474     8.13914     0.57332    -0.41893    -0.11450
  E(xc)      -5.83184    -5.64505    -5.83887     0.05516    -0.04031    -0.01101
  Local     -15.84435   -27.29790   -15.41352    -3.34187     2.44193     0.66735
  n-local    -5.12899    -5.79062    -5.10408    -0.19542     0.14280     0.03898
  augment     0.25584     0.21310     0.25747    -0.01264     0.00923     0.00252
  Kinetic    19.74451    13.75856    19.96970    -1.76762     1.29161     0.35294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10530    -1.08750    -0.06826    -0.29011     0.21198     0.05784
  in kB      -0.16871    -1.74237    -0.10936    -0.46481     0.33963     0.09266
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.169      -1.740      -0.031      -0.464       0.353       0.096

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.505E+01 0.185E+02 -.369E+01   -.581E+01 -.213E+02 0.425E+01   0.114E+01 0.419E+01 -.837E+00   -.151E-04 -.637E-04 0.825E-05
   -.505E+01 -.185E+02 0.369E+01   0.581E+01 0.213E+02 -.425E+01   -.114E+01 -.419E+01 0.837E+00   -.145E-04 -.479E-04 0.116E-04
 -----------------------------------------------------------------------------------------------
   0.397E-04 0.147E-03 -.280E-04   0.000E+00 0.000E+00 0.000E+00   0.360E-05 0.137E-04 -.266E-05   -.296E-04 -.112E-03 0.199E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89646      4.62111      5.07566         0.381722      1.397298     -0.279037
      5.10354      5.37889      4.92434        -0.381709     -1.397249      0.279026
 -----------------------------------------------------------------------------------
    total drift:                                0.000014      0.000049     -0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350125 eV

  energy  without entropy=       -6.73350125  energy(sigma->0) =       -6.73350125
 d Force =-0.2813929E-06[-0.225E-03, 0.224E-03]  d Energy = 0.3102840E-06-0.592E-06
 d Force = 0.5121504E-05[ 0.342E-02,-0.341E-02]  d Ewald  = 0.5122629E-05-0.112E-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  =        -6.733501  see above
  kinetic energy EKIN   =         0.025141
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.75 K)
  nose potential ES     =        -0.000898
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0090
     LOOP+:  cpu time      2.1635: real time      2.1657


--------------------------------------- Ionic step       91  -------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0745
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1177: real time      0.1177
    MIXING:  cpu time      0.1183: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4269: real time      0.4270

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1970184E-05  (-0.3754479E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.14620E-04    rms(broyden)= 0.14481E-04
  rms(prec ) = 0.21796E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783074
  -Hartree energ DENC   =       -26.55790499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632633
  PAW double counting   =        20.27420878      -20.31919451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350284 eV

  energy without entropy =       -6.73350284  energy(sigma->0) =       -6.73350284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9831048E-07  (-0.1713050E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783074
  -Hartree energ DENC   =       -26.55792225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632943
  PAW double counting   =        20.27423954      -20.31922536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844146
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350293 eV

  energy without entropy =       -6.73350293  energy(sigma->0) =       -6.73350293


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3858     alpha+bet : -0.0552

 val. band max:      -10.0742207283   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670805522   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9071401760
 Fermi energy:        -9.9975902983

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1671      0.00000
      3       0.2096      0.00000
      4       0.9338      0.00000
      5       0.9357      0.00000
      6       1.3422      0.00000
      7       1.3768      0.00000
      8       1.4012      0.00000
      9       1.8541      0.00000
     10       2.2720      0.00000
     11       2.2827      0.00000
     12       2.6944      0.00000
     13       2.7059      0.00000
     14       2.7398      0.00000
     15       2.8330      0.00000
     16       2.8774      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.003  -0.004
 -0.007  -0.014  -0.327  -0.003   0.004
  0.002   0.003  -0.003  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.304  -0.067   0.083
 -0.406   0.059  -0.044   0.010  -0.012
  0.304  -0.044   0.033  -0.007   0.009
 -0.067   0.010  -0.007   0.002  -0.002
  0.083  -0.012   0.009  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1345: real time      0.1346
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.53368    13.33277    -1.95127     4.36454    -3.52411    -0.96312
  Hartree     8.21276    10.18783     8.15729     0.56883    -0.45929    -0.12553
  E(xc)      -5.83196    -5.64663    -5.83717     0.05473    -0.04419    -0.01207
  Local     -15.83712   -27.20069   -15.51792    -3.31572     2.67725     0.73167
  n-local    -5.12857    -5.78500    -5.11011    -0.19389     0.15656     0.04274
  augment     0.25586     0.21348     0.25706    -0.01255     0.01012     0.00276
  Kinetic    19.74827    13.80935    19.91509    -1.75379     1.41606     0.38696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10469    -1.07914    -0.07729    -0.28784     0.23239     0.06342
  in kB      -0.16773    -1.72897    -0.12383    -0.46117     0.37234     0.10160
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.168      -1.726      -0.047      -0.460       0.387       0.106

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.503E+01 0.184E+02 -.406E+01   -.579E+01 -.212E+02 0.467E+01   0.114E+01 0.417E+01 -.921E+00   0.124E-04 0.438E-04 -.534E-05
   -.503E+01 -.184E+02 0.406E+01   0.579E+01 0.212E+02 -.467E+01   -.114E+01 -.417E+01 0.921E+00   0.110E-04 0.349E-04 -.106E-04
 -----------------------------------------------------------------------------------------------
   -.299E-04 -.102E-03 0.215E-04   0.000E+00 0.000E+00 0.000E+00   -.359E-05 -.103E-04 0.125E-05   0.234E-04 0.788E-04 -.159E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89687      4.62260      5.08327         0.380220      1.391750     -0.307104
      5.10313      5.37740      4.91673        -0.380230     -1.391783      0.307111
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010     -0.000033      0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350293 eV

  energy  without entropy=       -6.73350293  energy(sigma->0) =       -6.73350293
 d Force =-0.3256463E-06[-0.223E-03, 0.222E-03]  d Energy = 0.1683274E-05-0.201E-05
 d Force = 0.5530854E-05[ 0.340E-02,-0.339E-02]  d Ewald  = 0.5522268E-05 0.859E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733503  see above
  kinetic energy EKIN   =         0.024961
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.66 K)
  nose potential ES     =        -0.000713
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0745: real time      0.0748
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3342: real time      1.3362


--------------------------------------- Ionic step       92  -------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    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
    CHARGE:  cpu time      0.1220: real time      0.1220
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4366: real time      0.4367

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1222943E-05  (-0.3522863E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.22594E-04    rms(broyden)= 0.22471E-04
  rms(prec ) = 0.37049E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782484
  -Hartree energ DENC   =       -26.55796919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633415
  PAW double counting   =        20.27522180      -20.32020759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839205
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350161 eV

  energy without entropy =       -6.73350161  energy(sigma->0) =       -6.73350161


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2380445E-06  (-0.1320073E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782484
  -Hartree energ DENC   =       -26.55793734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632990
  PAW double counting   =        20.27518348      -20.32016915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842000
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350185 eV

  energy without entropy =       -6.73350185  energy(sigma->0) =       -6.73350185


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3900     alpha+bet : -0.0552

 val. band max:      -10.0742100014   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707785993   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9034314021
 Fermi energy:        -9.9976206434

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1708      0.00000
      3       0.2099      0.00000
      4       0.9315      0.00000
      5       0.9342      0.00000
      6       1.3370      0.00000
      7       1.3706      0.00000
      8       1.3987      0.00000
      9       1.8469      0.00000
     10       2.2671      0.00000
     11       2.2820      0.00000
     12       2.6931      0.00000
     13       2.7050      0.00000
     14       2.7369      0.00000
     15       2.8251      0.00000
     16       2.8705      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.003  -0.004
 -0.007  -0.014  -0.327  -0.003   0.004
  0.002   0.003  -0.003  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.303  -0.073   0.083
 -0.406   0.059  -0.044   0.011  -0.012
  0.303  -0.044   0.033  -0.008   0.009
 -0.073   0.011  -0.008   0.002  -0.002
  0.083  -0.012   0.009  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1371: real time      0.1371
    FORLOC:  cpu time      0.0095: 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      0.0162: 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      -1.54394    13.19454    -1.80278     4.32711    -3.82750    -1.04606
  Hartree     8.21140    10.16946     8.17701     0.56395    -0.49883    -0.13634
  E(xc)      -5.83209    -5.64835    -5.83532     0.05426    -0.04800    -0.01312
  Local     -15.82928   -27.09502   -15.63142    -3.28728     2.90773     0.79469
  n-local    -5.12811    -5.77889    -5.11668    -0.19222     0.17003     0.04642
  augment     0.25589     0.21388     0.25663    -0.01244     0.01100     0.00300
  Kinetic    19.75236    13.86458    19.85575    -1.73874     1.53797     0.42029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10402    -1.07005    -0.08705    -0.28536     0.25240     0.06888
  in kB      -0.16666    -1.71442    -0.13948    -0.45720     0.40439     0.11036
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.166      -1.711      -0.064      -0.456       0.421       0.115

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.501E+01 0.183E+02 -.443E+01   -.576E+01 -.211E+02 0.510E+01   0.114E+01 0.415E+01 -.100E+01   -.184E-04 -.616E-04 0.168E-04
   -.501E+01 -.183E+02 0.443E+01   0.576E+01 0.211E+02 -.510E+01   -.114E+01 -.415E+01 0.100E+01   -.195E-04 -.759E-04 0.127E-04
 -----------------------------------------------------------------------------------------------
   0.497E-04 0.179E-03 -.427E-04   0.000E+00 0.000E+00 0.000E+00   0.516E-05 0.177E-04 -.389E-05   -.380E-04 -.138E-03 0.295E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89731      4.62423      5.09084         0.378600      1.385764     -0.334962
      5.10269      5.37577      4.90916        -0.378583     -1.385704      0.334945
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.000060     -0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350185 eV

  energy  without entropy=       -6.73350185  energy(sigma->0) =       -6.73350185
 d Force = 0.1901987E-07[-0.221E-03, 0.221E-03]  d Energy =-0.1083209E-05 0.110E-05
 d Force = 0.5901874E-05[ 0.337E-02,-0.336E-02]  d Ewald  = 0.5903159E-05-0.129E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733502  see above
  kinetic energy EKIN   =         0.024797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.75 K)
  nose potential ES     =        -0.000542
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0779: real time      0.0779
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3511: real time      1.3527


--------------------------------------- Ionic step       93  -------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    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      0.1177: real time      0.1178
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4331: real time      0.4332

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4189631E-06  (-0.2690913E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.31140E-04    rms(broyden)= 0.31065E-04
  rms(prec ) = 0.45887E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781860
  -Hartree energ DENC   =       -26.55793963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633131
  PAW double counting   =        20.27607543      -20.32106106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841311
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350203 eV

  energy without entropy =       -6.73350203  energy(sigma->0) =       -6.73350203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0435: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2378991E-06  (-0.1752969E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781860
  -Hartree energ DENC   =       -26.55795867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633454
  PAW double counting   =        20.27611111      -20.32109688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350227 eV

  energy without entropy =       -6.73350227  energy(sigma->0) =       -6.73350227


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3906     alpha+bet : -0.0552

 val. band max:      -10.0741987011   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713371079   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9028615932
 Fermi energy:        -9.9976234065

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2099      0.00000
      4       0.9314      0.00000
      5       0.9342      0.00000
      6       1.3369      0.00000
      7       1.3690      0.00000
      8       1.3980      0.00000
      9       1.8463      0.00000
     10       2.2666      0.00000
     11       2.2814      0.00000
     12       2.6924      0.00000
     13       2.7050      0.00000
     14       2.7366      0.00000
     15       2.8242      0.00000
     16       2.8681      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.004  -0.004
 -0.007  -0.014  -0.327  -0.004   0.004
  0.002   0.004  -0.004  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.301  -0.079   0.082
 -0.406   0.059  -0.044   0.012  -0.012
  0.301  -0.044   0.033  -0.009   0.009
 -0.079   0.012  -0.009   0.002  -0.002
  0.082  -0.012   0.009  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1324: real time      0.1324
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1203: 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      -1.55500    13.04549    -1.64267     4.28674    -4.12423    -1.12719
  Hartree     8.20993    10.14966     8.19829     0.55869    -0.53751    -0.14692
  E(xc)      -5.83223    -5.65022    -5.83332     0.05376    -0.05172    -0.01413
  Local     -15.82082   -26.98108   -15.75381    -3.25661     3.13315     0.85632
  n-local    -5.12763    -5.77230    -5.12375    -0.19043     0.18321     0.05003
  augment     0.25593     0.21431     0.25618    -0.01232     0.01185     0.00324
  Kinetic    19.75678    13.92412    19.79179    -1.72252     1.65721     0.45289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10330    -1.06028    -0.09756    -0.28269     0.27197     0.07423
  in kB      -0.16550    -1.69876    -0.15631    -0.45293     0.43575     0.11894
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.165      -1.695      -0.082      -0.452       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
 -----------------------------------------------------------------------------------------------
   0.498E+01 0.182E+02 -.480E+01   -.574E+01 -.210E+02 0.552E+01   0.113E+01 0.414E+01 -.109E+01   0.239E-04 0.921E-04 -.181E-04
   -.498E+01 -.182E+02 0.480E+01   0.574E+01 0.210E+02 -.552E+01   -.113E+01 -.414E+01 0.109E+01   0.201E-04 0.684E-04 -.166E-04
 -----------------------------------------------------------------------------------------------
   -.580E-04 -.214E-03 0.529E-04   0.000E+00 0.000E+00 0.000E+00   -.556E-05 -.201E-04 0.427E-05   0.440E-04 0.160E-03 -.347E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89779      4.62599      5.09834         0.376829      1.379176     -0.362567
      5.10221      5.37401      4.90166        -0.376848     -1.379250      0.362589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000074      0.000022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350227 eV

  energy  without entropy=       -6.73350227  energy(sigma->0) =       -6.73350227
 d Force = 0.5310483E-06[-0.219E-03, 0.220E-03]  d Energy = 0.4188177E-06 0.112E-06
 d Force = 0.6233694E-05[ 0.335E-02,-0.334E-02]  d Ewald  = 0.6235047E-05-0.135E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733502  see above
  kinetic energy EKIN   =         0.024651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.06 K)
  nose potential ES     =        -0.000389
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3389: real time      1.3412


--------------------------------------- Ionic step       94  -------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0773
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1121: real time      0.1122
    MIXING:  cpu time      0.1182: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time      0.4167: real time      0.4168

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2104707E-05  (-0.2536993E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.33742E-04    rms(broyden)= 0.33672E-04
  rms(prec ) = 0.44078E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781207
  -Hartree energ DENC   =       -26.55792115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633229
  PAW double counting   =        20.27671806      -20.32170387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842797
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350414 eV

  energy without entropy =       -6.73350414  energy(sigma->0) =       -6.73350414


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0580
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1819: real time      0.1820

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8214969E-07  (-0.6007284E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781207
  -Hartree energ DENC   =       -26.55790937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633059
  PAW double counting   =        20.27671658      -20.32170234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843818
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350422 eV

  energy without entropy =       -6.73350422  energy(sigma->0) =       -6.73350422


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3882     alpha+bet : -0.0552

 val. band max:      -10.0742190921   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690839269   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9051351652
 Fermi energy:        -9.9976291107

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1691      0.00000
      3       0.2092      0.00000
      4       0.9334      0.00000
      5       0.9355      0.00000
      6       1.3417      0.00000
      7       1.3720      0.00000
      8       1.3990      0.00000
      9       1.8507      0.00000
     10       2.2695      0.00000
     11       2.2812      0.00000
     12       2.6911      0.00000
     13       2.7058      0.00000
     14       2.7389      0.00000
     15       2.8300      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
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.004  -0.004
 -0.007  -0.014  -0.327  -0.004   0.004
  0.002   0.004  -0.004  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.300  -0.085   0.082
 -0.406   0.059  -0.044   0.012  -0.012
  0.300  -0.044   0.032  -0.009   0.009
 -0.085   0.012  -0.009   0.003  -0.003
  0.082  -0.012   0.009  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1404: real time      0.1405
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1214: real time      0.1214
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.56685    12.88589    -1.47123     4.24352    -4.41400    -1.20642
  Hartree     8.20836    10.12846     8.22106     0.55306    -0.57528    -0.15724
  E(xc)      -5.83237    -5.65220    -5.83118     0.05321    -0.05535    -0.01513
  Local     -15.81177   -26.85909   -15.88486    -3.22378     3.35329     0.91652
  n-local    -5.12710    -5.76526    -5.13133    -0.18851     0.19608     0.05355
  augment     0.25596     0.21476     0.25569    -0.01219     0.01268     0.00346
  Kinetic    19.76152    13.98788    19.72331    -1.70515     1.77365     0.48473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10251    -1.04981    -0.10879    -0.27984     0.29108     0.07946
  in kB      -0.16425    -1.68199    -0.17430    -0.44835     0.46637     0.12731
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.164      -1.677      -0.101      -0.447       0.485       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
 -----------------------------------------------------------------------------------------------
   0.496E+01 0.181E+02 -.516E+01   -.571E+01 -.209E+02 0.594E+01   0.112E+01 0.411E+01 -.117E+01   -.214E-04 -.744E-04 0.209E-04
   -.496E+01 -.181E+02 0.516E+01   0.571E+01 0.209E+02 -.594E+01   -.112E+01 -.411E+01 0.117E+01   -.234E-04 -.860E-04 0.216E-04
 -----------------------------------------------------------------------------------------------
   0.609E-04 0.224E-03 -.641E-04   0.000E+00 0.000E+00 0.000E+00   0.563E-05 0.203E-04 -.605E-05   -.448E-04 -.160E-03 0.426E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89830      4.62789      5.10578         0.374972      1.372239     -0.390015
      5.10170      5.37211      4.89422        -0.374950     -1.372155      0.389988
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000084     -0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350422 eV

  energy  without entropy=       -6.73350422  energy(sigma->0) =       -6.73350422
 d Force = 0.1038453E-05[-0.217E-03, 0.220E-03]  d Energy = 0.1948957E-05-0.911E-06
 d Force = 0.6525431E-05[ 0.334E-02,-0.332E-02]  d Ewald  = 0.6526846E-05-0.142E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733504  see above
  kinetic energy EKIN   =         0.024525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.60 K)
  nose potential ES     =        -0.000255
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.992
    WAVPRE:  cpu time      0.0791: real time      0.0791
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3491: real time      1.3509


--------------------------------------- Ionic step       95  -------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0760
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0498: real time      0.0498
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4234: real time      0.4235

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5939181E-06  (-0.2311818E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.24775E-04    rms(broyden)= 0.24670E-04
  rms(prec ) = 0.34097E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780530
  -Hartree energ DENC   =       -26.55782714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632531
  PAW double counting   =        20.27713908      -20.32212479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850892
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350473 eV

  energy without entropy =       -6.73350473  energy(sigma->0) =       -6.73350473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1733164E-06  (-0.1440828E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780530
  -Hartree energ DENC   =       -26.55784336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632701
  PAW double counting   =        20.27714798      -20.32213375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849451
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350490 eV

  energy without entropy =       -6.73350490  energy(sigma->0) =       -6.73350490


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3966     alpha+bet : -0.0552

 val. band max:      -10.0742472563   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760150127   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8982322436
 Fermi energy:        -9.9977351209

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1760      0.00000
      3       0.2077      0.00000
      4       0.9315      0.00000
      5       0.9347      0.00000
      6       1.3495      0.00000
      7       1.3607      0.00000
      8       1.3747      0.00000
      9       1.8515      0.00000
     10       2.2412      0.00000
     11       2.2562      0.00000
     12       2.6853      0.00000
     13       2.7028      0.00000
     14       2.7333      0.00000
     15       2.8405      0.00000
     16       2.8574      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.004  -0.004
 -0.007  -0.014  -0.327  -0.004   0.004
  0.002   0.004  -0.004  -0.340  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.298  -0.091   0.081
 -0.406   0.059  -0.043   0.013  -0.012
  0.298  -0.043   0.032  -0.010   0.009
 -0.091   0.013  -0.010   0.003  -0.003
  0.081  -0.012   0.009  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1461: real time      0.1462
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0164: real time      0.0165
    MIXING:  cpu time      0.1204: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.57946    12.71599    -1.28872     4.19751    -4.69658    -1.28370
  Hartree     8.20669    10.10590     8.24531     0.54706    -0.61210    -0.16732
  E(xc)      -5.83253    -5.65432    -5.82890     0.05264    -0.05889    -0.01610
  Local     -15.80213   -26.72924   -16.02437    -3.18883     3.56796     0.97523
  n-local    -5.12655    -5.75775    -5.13940    -0.18646     0.20863     0.05698
  augment     0.25599     0.21524     0.25519    -0.01206     0.01350     0.00369
  Kinetic    19.76658    14.05575    19.65044    -1.68666     1.88720     0.51578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10167    -1.03868    -0.12070    -0.27681     0.30971     0.08456
  in kB      -0.16289    -1.66416    -0.19338    -0.44349     0.49622     0.13548
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.162      -1.659      -0.121      -0.442       0.516       0.141

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.493E+01 0.180E+02 -.552E+01   -.568E+01 -.208E+02 0.635E+01   0.112E+01 0.409E+01 -.125E+01   0.169E-04 0.617E-04 -.217E-04
   -.493E+01 -.180E+02 0.552E+01   0.568E+01 0.208E+02 -.635E+01   -.112E+01 -.409E+01 0.125E+01   0.187E-04 0.739E-04 -.235E-04
 -----------------------------------------------------------------------------------------------
   -.488E-04 -.184E-03 0.568E-04   0.000E+00 0.000E+00 0.000E+00   -.455E-05 -.178E-04 0.533E-05   0.355E-04 0.136E-03 -.452E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89885      4.62992      5.11317         0.372937      1.364675     -0.417248
      5.10115      5.37008      4.88683        -0.372955     -1.364740      0.417265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018     -0.000066      0.000017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350490 eV

  energy  without entropy=       -6.73350490  energy(sigma->0) =       -6.73350490
 d Force = 0.1193573E-05[-0.217E-03, 0.219E-03]  d Energy = 0.6850849E-06 0.508E-06
 d Force = 0.6776461E-05[ 0.332E-02,-0.331E-02]  d Ewald  = 0.6777927E-05-0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733505  see above
  kinetic energy EKIN   =         0.024420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.38 K)
  nose potential ES     =        -0.000144
  nose kinetic   EPS    =         0.000012
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0735: real time      0.0735
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3386: real time      1.3402


--------------------------------------- Ionic step       96  -------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1063: real time      0.1063
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4208: real time      0.4210

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6923649E-06  (-0.3148079E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.25575E-04    rms(broyden)= 0.25483E-04
  rms(prec ) = 0.43135E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779831
  -Hartree energ DENC   =       -26.55781806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632932
  PAW double counting   =        20.27732949      -20.32231540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851412
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350404 eV

  energy without entropy =       -6.73350404  energy(sigma->0) =       -6.73350404


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1648: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4290208E-06  (-0.4875584E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779831
  -Hartree energ DENC   =       -26.55780920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632661
  PAW double counting   =        20.27730231      -20.32228810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350447 eV

  energy without entropy =       -6.73350447  energy(sigma->0) =       -6.73350447


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4010     alpha+bet : -0.0552

 val. band max:      -10.0742604133   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1802224462   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8940379671
 Fermi energy:        -9.9977542560

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1802      0.00000
      3       0.2072      0.00000
      4       0.9301      0.00000
      5       0.9350      0.00000
      6       1.3439      0.00000
      7       1.3515      0.00000
      8       1.3728      0.00000
      9       1.8482      0.00000
     10       2.2300      0.00000
     11       2.2502      0.00000
     12       2.6840      0.00000
     13       2.7013      0.00000
     14       2.7319      0.00000
     15       2.8317      0.00000
     16       2.8564      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.005  -0.004
 -0.007  -0.014  -0.327  -0.004   0.004
  0.002   0.005  -0.004  -0.339  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.296  -0.097   0.081
 -0.406   0.059  -0.043   0.014  -0.012
  0.296  -0.043   0.032  -0.010   0.009
 -0.097   0.014  -0.010   0.003  -0.003
  0.081  -0.012   0.009  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0106: real time      0.0106
    FORNL :  cpu time      0.0199: real time      0.0199
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -1.59283    12.53604    -1.09541     4.14877    -4.97170    -1.35894
  Hartree     8.20492    10.08200     8.27099     0.54071    -0.64796    -0.17712
  E(xc)      -5.83269    -5.65656    -5.82649     0.05202    -0.06234    -0.01704
  Local     -15.79192   -26.59170   -16.17213    -3.15180     3.77697     1.03239
  n-local    -5.12596    -5.74981    -5.14794    -0.18430     0.22085     0.06032
  augment     0.25603     0.21575     0.25465    -0.01193     0.01429     0.00391
  Kinetic    19.77192    14.12764    19.57323    -1.66707     1.99775     0.54601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10079    -1.02689    -0.13336    -0.27359     0.32785     0.08952
  in kB      -0.16149    -1.64526    -0.21366    -0.43834     0.52527     0.14343
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.161      -1.639      -0.142      -0.437       0.546       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
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.179E+02 -.588E+01   -.564E+01 -.207E+02 0.676E+01   0.111E+01 0.407E+01 -.133E+01   -.211E-04 -.854E-04 0.206E-04
   -.490E+01 -.179E+02 0.588E+01   0.564E+01 0.207E+02 -.676E+01   -.111E+01 -.407E+01 0.133E+01   -.175E-04 -.601E-04 0.216E-04
 -----------------------------------------------------------------------------------------------
   0.521E-04 0.192E-03 -.569E-04   0.000E+00 0.000E+00 0.000E+00   0.513E-05 0.191E-04 -.472E-05   -.386E-04 -.145E-03 0.422E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.89944      4.63208      5.12051         0.370800      1.356765     -0.444326
      5.10056      5.36792      4.87949        -0.370781     -1.356700      0.444306
 -----------------------------------------------------------------------------------
    total drift:                                0.000019      0.000065     -0.000019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350447 eV

  energy  without entropy=       -6.73350447  energy(sigma->0) =       -6.73350447
 d Force = 0.1003739E-05[-0.216E-03, 0.218E-03]  d Energy =-0.4366606E-06 0.144E-05
 d Force = 0.6986264E-05[ 0.331E-02,-0.329E-02]  d Ewald  = 0.6987776E-05-0.151E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733504  see above
  kinetic energy EKIN   =         0.024338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.43 K)
  nose potential ES     =        -0.000055
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    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      0.0086
     LOOP+:  cpu time      1.3331: real time      1.3348


--------------------------------------- Ionic step       97  -------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0755
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1125: real time      0.1127
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4268: real time      0.4272

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1761614E-05  (-0.4057847E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.39090E-04    rms(broyden)= 0.39034E-04
  rms(prec ) = 0.54500E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779115
  -Hartree energ DENC   =       -26.55784376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632882
  PAW double counting   =        20.27720354      -20.32218925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848274
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350580 eV

  energy without entropy =       -6.73350580  energy(sigma->0) =       -6.73350580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2731111E-06  (-0.1159268E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779115
  -Hartree energ DENC   =       -26.55784669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632841
  PAW double counting   =        20.27718678      -20.32217249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847965
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350607 eV

  energy without entropy =       -6.73350607  energy(sigma->0) =       -6.73350607


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3973     alpha+bet : -0.0552

 val. band max:      -10.0742398261   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769776386   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8972621875
 Fermi energy:        -9.9977099707

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1770      0.00000
      3       0.2077      0.00000
      4       0.9310      0.00000
      5       0.9346      0.00000
      6       1.3473      0.00000
      7       1.3571      0.00000
      8       1.3769      0.00000
      9       1.8537      0.00000
     10       2.2362      0.00000
     11       2.2566      0.00000
     12       2.6869      0.00000
     13       2.7028      0.00000
     14       2.7320      0.00000
     15       2.8366      0.00000
     16       2.8604      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.002  -0.002
 -4.033  -6.864  -0.014   0.005  -0.004
 -0.007  -0.014  -0.327  -0.005   0.004
  0.002   0.005  -0.005  -0.339  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.295  -0.103   0.081
 -0.406   0.059  -0.043   0.015  -0.012
  0.295  -0.043   0.031  -0.011   0.009
 -0.103   0.015  -0.011   0.004  -0.003
  0.081  -0.012   0.009  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.60693    12.34627    -0.89156     4.09736    -5.23913    -1.43209
  Hartree     8.20304    10.05678     8.29807     0.53401    -0.68281    -0.18666
  E(xc)      -5.83287    -5.65893    -5.82395     0.05138    -0.06570    -0.01796
  Local     -15.78114   -26.44663   -16.32796    -3.11274     3.98013     1.08796
  n-local    -5.12534    -5.74142    -5.15694    -0.18201     0.23273     0.06357
  augment     0.25607     0.21629     0.25407    -0.01178     0.01506     0.00411
  Kinetic    19.77754    14.20344    19.49178    -1.64641     2.10520     0.57540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09988    -1.01445    -0.14674    -0.27019     0.34548     0.09434
  in kB      -0.16002    -1.62533    -0.23510    -0.43290     0.55352     0.15115
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.160      -1.618      -0.165      -0.431       0.576       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
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.178E+02 -.623E+01   -.561E+01 -.205E+02 0.717E+01   0.110E+01 0.404E+01 -.141E+01   0.272E-04 0.940E-04 -.352E-04
   -.487E+01 -.178E+02 0.623E+01   0.561E+01 0.205E+02 -.717E+01   -.110E+01 -.404E+01 0.141E+01   0.291E-04 0.110E-03 -.307E-04
 -----------------------------------------------------------------------------------------------
   -.768E-04 -.275E-03 0.942E-04   0.000E+00 0.000E+00 0.000E+00   -.771E-05 -.259E-04 0.885E-05   0.563E-04 0.204E-03 -.659E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90006      4.63437      5.12779         0.368487      1.348210     -0.471166
      5.09994      5.36563      4.87221        -0.368516     -1.348307      0.471203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000028     -0.000097      0.000037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350607 eV

  energy  without entropy=       -6.73350607  energy(sigma->0) =       -6.73350607
 d Force = 0.6292305E-06[-0.216E-03, 0.217E-03]  d Energy = 0.1605704E-05-0.976E-06
 d Force = 0.7154450E-05[ 0.330E-02,-0.328E-02]  d Ewald  = 0.7156004E-05-0.155E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: 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  =        -6.733506  see above
  kinetic energy EKIN   =         0.024279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.74 K)
  nose potential ES     =         0.000008
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0006: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0747: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3352: real time      1.3374


--------------------------------------- Ionic step       98  -------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0765
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4298: real time      0.4299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2023340E-05  (-0.5427251E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.45455E-04    rms(broyden)= 0.45400E-04
  rms(prec ) = 0.58443E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778387
  -Hartree energ DENC   =       -26.55791185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633014
  PAW double counting   =        20.27670437      -20.32169006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350782 eV

  energy without entropy =       -6.73350782  energy(sigma->0) =       -6.73350782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4756217E-08  (-0.1152845E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778387
  -Hartree energ DENC   =       -26.55791750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633126
  PAW double counting   =        20.27672635      -20.32171211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350783 eV

  energy without entropy =       -6.73350783  energy(sigma->0) =       -6.73350783


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3807     alpha+bet : -0.0552

 val. band max:      -10.0742030659   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1632051011   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9109979649
 Fermi energy:        -9.9975623884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1632      0.00000
      3       0.2091      0.00000
      4       0.9348      0.00000
      5       0.9376      0.00000
      6       1.3523      0.00000
      7       1.3808      0.00000
      8       1.4030      0.00000
      9       1.8703      0.00000
     10       2.2785      0.00000
     11       2.2817      0.00000
     12       2.6957      0.00000
     13       2.7101      0.00000
     14       2.7398      0.00000
     15       2.8502      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
 -2.341  -4.033  -0.007   0.003  -0.002
 -4.033  -6.864  -0.014   0.005  -0.004
 -0.007  -0.014  -0.328  -0.005   0.004
  0.003   0.005  -0.005  -0.339  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.293  -0.109   0.080
 -0.406   0.059  -0.043   0.016  -0.012
  0.293  -0.043   0.031  -0.011   0.008
 -0.109   0.016  -0.011   0.004  -0.003
  0.080  -0.012   0.008  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1280: real time      0.1280
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1132: real time      0.1133
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1188: real time      0.1188
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.62174    12.14691    -0.67739     4.04334    -5.49863    -1.50308
  Hartree     8.20106    10.03028     8.32652     0.52697    -0.71663    -0.19591
  E(xc)      -5.83306    -5.66141    -5.82129     0.05070    -0.06895    -0.01885
  Local     -15.76980   -26.29422   -16.49166    -3.07171     4.17727     1.14189
  n-local    -5.12468    -5.73261    -5.16639    -0.17961     0.24425     0.06673
  augment     0.25611     0.21686     0.25345    -0.01161     0.01581     0.00432
  Kinetic    19.78344    14.28308    19.40618    -1.62470     2.20948     0.60393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09892    -1.00138    -0.16082    -0.26662     0.36259     0.09903
  in kB      -0.15849    -1.60438    -0.25767    -0.42717     0.58093     0.15866
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.158      -1.597      -0.188      -0.425       0.604       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
 -----------------------------------------------------------------------------------------------
   0.484E+01 0.177E+02 -.658E+01   -.557E+01 -.204E+02 0.758E+01   0.110E+01 0.402E+01 -.149E+01   -.302E-04 -.110E-03 0.349E-04
   -.484E+01 -.177E+02 0.658E+01   0.557E+01 0.204E+02 -.758E+01   -.110E+01 -.402E+01 0.149E+01   -.325E-04 -.119E-03 0.386E-04
 -----------------------------------------------------------------------------------------------
   0.844E-04 0.311E-03 -.114E-03   0.000E+00 0.000E+00 0.000E+00   0.746E-05 0.284E-04 -.110E-04   -.627E-04 -.229E-03 0.735E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90072      4.63680      5.13501         0.366085      1.339331     -0.497882
      5.09928      5.36320      4.86499        -0.366056     -1.339221      0.497831
 -----------------------------------------------------------------------------------
    total drift:                                0.000029      0.000110     -0.000051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350783 eV

  energy  without entropy=       -6.73350783  energy(sigma->0) =       -6.73350783
 d Force = 0.6647111E-07[-0.216E-03, 0.216E-03]  d Energy = 0.1754985E-05-0.169E-05
 d Force = 0.7280653E-05[ 0.329E-02,-0.328E-02]  d Ewald  = 0.7282235E-05-0.158E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1608: real time      0.1608


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733508  see above
  kinetic energy EKIN   =         0.024244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.34 K)
  nose potential ES     =         0.000046
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0743: real time      0.0743
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3319: real time      1.3334


--------------------------------------- Ionic step       99  -------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0757
    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      0.1152: real time      0.1153
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4200

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2455119E-05  (-0.6231560E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.39630E-04    rms(broyden)= 0.39562E-04
  rms(prec ) = 0.57998E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777650
  -Hartree energ DENC   =       -26.55796812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633379
  PAW double counting   =        20.27600847      -20.32099409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834835
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350537 eV

  energy without entropy =       -6.73350537  energy(sigma->0) =       -6.73350537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0663: real time      0.0664
     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      0.1798

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2988056E-06  (-0.4400817E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777650
  -Hartree energ DENC   =       -26.55796775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633448
  PAW double counting   =        20.27602849      -20.32101418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834962
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350567 eV

  energy without entropy =       -6.73350567  energy(sigma->0) =       -6.73350567


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3910     alpha+bet : -0.0552

 val. band max:      -10.0741748119   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718896889   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9022851230
 Fermi energy:        -9.9976113506

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1719      0.00000
      3       0.2091      0.00000
      4       0.9320      0.00000
      5       0.9348      0.00000
      6       1.3379      0.00000
      7       1.3668      0.00000
      8       1.3974      0.00000
      9       1.8482      0.00000
     10       2.2668      0.00000
     11       2.2780      0.00000
     12       2.6897      0.00000
     13       2.7075      0.00000
     14       2.7369      0.00000
     15       2.8241      0.00000
     16       2.8661      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.003  -0.002
 -4.033  -6.864  -0.013   0.005  -0.004
 -0.007  -0.013  -0.328  -0.005   0.004
  0.003   0.005  -0.005  -0.339  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.291  -0.115   0.079
 -0.406   0.059  -0.042   0.017  -0.012
  0.291  -0.042   0.030  -0.012   0.008
 -0.115   0.017  -0.012   0.005  -0.003
  0.079  -0.012   0.008  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1325: real time      0.1325
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1207: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.63725    11.93816    -0.45313     3.98678    -5.74997    -1.57184
  Hartree     8.19900    10.00254     8.35632     0.51960    -0.74939    -0.20487
  E(xc)      -5.83326    -5.66402    -5.81850     0.04999    -0.07210    -0.01971
  Local     -15.75794   -26.13464   -16.66307    -3.02873     4.36820     1.19413
  n-local    -5.12399    -5.72338    -5.17629    -0.17710     0.25541     0.06979
  augment     0.25615     0.21745     0.25279    -0.01145     0.01653     0.00452
  Kinetic    19.78963    14.36647    19.31656    -1.60197     2.31047     0.63155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09792    -0.98769    -0.17558    -0.26288     0.37915     0.10357
  in kB      -0.15688    -1.58245    -0.28131    -0.42118     0.60747     0.16593
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.156      -1.574      -0.213      -0.419       0.632       0.173

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.481E+01 0.176E+02 -.693E+01   -.553E+01 -.202E+02 0.798E+01   0.109E+01 0.399E+01 -.157E+01   0.303E-04 0.116E-03 -.395E-04
   -.481E+01 -.176E+02 0.693E+01   0.553E+01 0.202E+02 -.798E+01   -.109E+01 -.399E+01 0.157E+01   0.261E-04 0.890E-04 -.425E-04
 -----------------------------------------------------------------------------------------------
   -.751E-04 -.275E-03 0.108E-03   0.000E+00 0.000E+00 0.000E+00   -.696E-05 -.259E-04 0.103E-04   0.564E-04 0.205E-03 -.820E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90142      4.63935      5.14218         0.363488      1.329751     -0.524301
      5.09858      5.36065      4.85782        -0.363513     -1.329847      0.524337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000026     -0.000096      0.000036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350567 eV

  energy  without entropy=       -6.73350567  energy(sigma->0) =       -6.73350567
 d Force =-0.5074460E-06[-0.216E-03, 0.215E-03]  d Energy =-0.2161070E-05 0.165E-05
 d Force = 0.7364542E-05[ 0.329E-02,-0.327E-02]  d Ewald  = 0.7366155E-05-0.161E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.024233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.21 K)
  nose potential ES     =         0.000057
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0787: real time      0.0788
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3418: real time      1.3434


--------------------------------------- Ionic step      100  -------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0755
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      0.4157: real time      0.4159

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1736733E-05  (-0.5794046E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.42233E-04    rms(broyden)= 0.42169E-04
  rms(prec ) = 0.65677E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776910
  -Hartree energ DENC   =       -26.55796745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633489
  PAW double counting   =        20.27516075      -20.32014637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14834097
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350363 eV

  energy without entropy =       -6.73350363  energy(sigma->0) =       -6.73350363


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4921280E-06  (-0.2756721E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776910
  -Hartree energ DENC   =       -26.55792719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632959
  PAW double counting   =        20.27514108      -20.32012653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837659
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350412 eV

  energy without entropy =       -6.73350412  energy(sigma->0) =       -6.73350412


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3938     alpha+bet : -0.0552

 val. band max:      -10.0741882964   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744288376   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8997594589
 Fermi energy:        -9.9976512245

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1744      0.00000
      3       0.2089      0.00000
      4       0.9312      0.00000
      5       0.9346      0.00000
      6       1.3349      0.00000
      7       1.3635      0.00000
      8       1.3947      0.00000
      9       1.8422      0.00000
     10       2.2622      0.00000
     11       2.2763      0.00000
     12       2.6867      0.00000
     13       2.7066      0.00000
     14       2.7364      0.00000
     15       2.8202      0.00000
     16       2.8617      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.003  -0.002
 -4.033  -6.864  -0.013   0.006  -0.004
 -0.007  -0.013  -0.328  -0.005   0.004
  0.003   0.006  -0.005  -0.339  -0.001
 -0.002  -0.004   0.004  -0.001  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.288  -0.120   0.079
 -0.406   0.059  -0.042   0.018  -0.011
  0.288  -0.042   0.030  -0.012   0.008
 -0.120   0.018  -0.012   0.005  -0.003
  0.079  -0.011   0.008  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1438: real time      0.1439
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1123: real time      0.1123
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -1.65346    11.72025    -0.21902     3.92772    -5.99291    -1.63832
  Hartree     8.19684     9.97358     8.38742     0.51190    -0.78105    -0.21354
  E(xc)      -5.83345    -5.66673    -5.81557     0.04925    -0.07515    -0.02054
  Local     -15.74555   -25.96807   -16.84202    -2.98386     4.55276     1.24463
  n-local    -5.12327    -5.71376    -5.18662    -0.17447     0.26620     0.07274
  augment     0.25619     0.21805     0.25210    -0.01128     0.01722     0.00471
  Kinetic    19.79610    14.45354    19.22303    -1.57824     2.40809     0.65827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09686    -0.97339    -0.19095    -0.25898     0.39516     0.10795
  in kB      -0.15518    -1.55955    -0.30593    -0.41493     0.63312     0.17296
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.154      -1.550      -0.239      -0.412       0.659       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
 -----------------------------------------------------------------------------------------------
   0.477E+01 0.175E+02 -.728E+01   -.549E+01 -.201E+02 0.838E+01   0.108E+01 0.396E+01 -.165E+01   -.283E-04 -.946E-04 0.485E-04
   -.477E+01 -.175E+02 0.728E+01   0.549E+01 0.201E+02 -.838E+01   -.108E+01 -.396E+01 0.165E+01   -.283E-04 -.110E-03 0.357E-04
 -----------------------------------------------------------------------------------------------
   0.758E-04 0.276E-03 -.119E-03   0.000E+00 0.000E+00 0.000E+00   0.693E-05 0.253E-04 -.118E-04   -.566E-04 -.204E-03 0.842E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90215      4.64204      5.14930         0.360821      1.319908     -0.550555
      5.09785      5.35796      4.85070        -0.360795     -1.319811      0.550508
 -----------------------------------------------------------------------------------
    total drift:                                0.000026      0.000097     -0.000047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350412 eV

  energy  without entropy=       -6.73350412  energy(sigma->0) =       -6.73350412
 d Force =-0.5360041E-06[-0.216E-03, 0.215E-03]  d Energy =-0.1543410E-05 0.101E-05
 d Force = 0.7405842E-05[ 0.329E-02,-0.327E-02]  d Ewald  = 0.7407473E-05-0.163E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733504  see above
  kinetic energy EKIN   =         0.024247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.37 K)
  nose potential ES     =         0.000041
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3444: real time      1.3463


--------------------------------------- Ionic step      101  -------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0660: 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      0.1138: real time      0.1139
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4260: real time      0.4262

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1868053E-05  (-0.5279645E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.43799E-04    rms(broyden)= 0.43738E-04
  rms(prec ) = 0.59856E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776169
  -Hartree energ DENC   =       -26.55787878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632787
  PAW double counting   =        20.27427704      -20.31926259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841716
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350550 eV

  energy without entropy =       -6.73350550  energy(sigma->0) =       -6.73350550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2256808E-06  (-0.1149491E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776169
  -Hartree energ DENC   =       -26.55788760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632923
  PAW double counting   =        20.27427325      -20.31925886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350572 eV

  energy without entropy =       -6.73350572  energy(sigma->0) =       -6.73350572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0742049300   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1719507849   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9022541451
 Fermi energy:        -9.9976461967

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1720      0.00000
      3       0.2084      0.00000
      4       0.9326      0.00000
      5       0.9367      0.00000
      6       1.3399      0.00000
      7       1.3678      0.00000
      8       1.3941      0.00000
      9       1.8442      0.00000
     10       2.2629      0.00000
     11       2.2764      0.00000
     12       2.6859      0.00000
     13       2.7070      0.00000
     14       2.7389      0.00000
     15       2.8265      0.00000
     16       2.8653      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.003  -0.002
 -4.033  -6.864  -0.013   0.006  -0.004
 -0.007  -0.013  -0.328  -0.006   0.003
  0.003   0.006  -0.006  -0.338  -0.002
 -0.002  -0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.286  -0.126   0.078
 -0.406   0.059  -0.042   0.018  -0.011
  0.286  -0.042   0.029  -0.013   0.008
 -0.126   0.018  -0.013   0.006  -0.004
  0.078  -0.011   0.008  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0194: real time      0.0193
    STRESS:  cpu time      0.1119: real time      0.1120
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1221: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.67033    11.49335     0.02474     3.86621    -6.22721    -1.70243
  Hartree     8.19461     9.94345     8.41981     0.50389    -0.81159    -0.22189
  E(xc)      -5.83366    -5.66956    -5.81253     0.04848    -0.07809    -0.02135
  Local     -15.73266   -25.79464   -17.02835    -2.93714     4.73076     1.29335
  n-local    -5.12253    -5.70374    -5.19739    -0.17174     0.27661     0.07559
  augment     0.25624     0.21868     0.25139    -0.01110     0.01789     0.00489
  Kinetic    19.80285    14.54418    19.12567    -1.55352     2.50224     0.68403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09575    -0.95854    -0.20691    -0.25492     0.41060     0.11219
  in kB      -0.15340    -1.53575    -0.33151    -0.40843     0.65786     0.17974
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.153      -1.525      -0.265      -0.406       0.684       0.187

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.473E+01 0.173E+02 -.762E+01   -.545E+01 -.199E+02 0.878E+01   0.107E+01 0.393E+01 -.173E+01   0.287E-04 0.111E-03 -.402E-04
   -.473E+01 -.173E+02 0.763E+01   0.545E+01 0.199E+02 -.878E+01   -.107E+01 -.393E+01 0.173E+01   0.280E-04 0.997E-04 -.466E-04
 -----------------------------------------------------------------------------------------------
   -.772E-04 -.288E-03 0.127E-03   0.000E+00 0.000E+00 0.000E+00   -.656E-05 -.264E-04 0.127E-04   0.567E-04 0.211E-03 -.868E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90292      4.64486      5.15637         0.357981      1.309424     -0.576499
      5.09708      5.35514      4.84363        -0.358008     -1.309527      0.576552
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000104      0.000053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350572 eV

  energy  without entropy=       -6.73350572  energy(sigma->0) =       -6.73350572
 d Force = 0.2638556E-06[-0.215E-03, 0.215E-03]  d Energy = 0.1601606E-05-0.134E-05
 d Force = 0.7404380E-05[ 0.329E-02,-0.328E-02]  d Ewald  = 0.7406024E-05-0.164E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.024286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.83 K)
  nose potential ES     =        -0.000001
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.002
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3516: real time      1.3531


--------------------------------------- Ionic step      102  -------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0747
    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
    CHARGE:  cpu time      0.1153: real time      0.1154
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4262

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1646059E-05  (-0.4310544E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.39079E-04    rms(broyden)= 0.39009E-04
  rms(prec ) = 0.52261E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775432
  -Hartree energ DENC   =       -26.55780598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632751
  PAW double counting   =        20.27323712      -20.31822294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350715 eV

  energy without entropy =       -6.73350715  energy(sigma->0) =       -6.73350715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0663: real time      0.0670
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1668

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2001695E-06  (-0.2440807E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775432
  -Hartree energ DENC   =       -26.55781550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632783
  PAW double counting   =        20.27324564      -20.31823144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847463
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350735 eV

  energy without entropy =       -6.73350735  energy(sigma->0) =       -6.73350735


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3992     alpha+bet : -0.0552

 val. band max:      -10.0742373151   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1778777110   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8963596041
 Fermi energy:        -9.9977271848

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1779      0.00000
      3       0.2072      0.00000
      4       0.9307      0.00000
      5       0.9359      0.00000
      6       1.3484      0.00000
      7       1.3556      0.00000
      8       1.3726      0.00000
      9       1.8455      0.00000
     10       2.2369      0.00000
     11       2.2511      0.00000
     12       2.6818      0.00000
     13       2.7022      0.00000
     14       2.7322      0.00000
     15       2.8378      0.00000
     16       2.8571      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.007   0.003  -0.002
 -4.033  -6.864  -0.013   0.006  -0.004
 -0.007  -0.013  -0.328  -0.006   0.003
  0.003   0.006  -0.006  -0.338  -0.002
 -0.002  -0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.284  -0.132   0.078
 -0.406   0.059  -0.041   0.019  -0.011
  0.284  -0.041   0.029  -0.013   0.008
 -0.132   0.019  -0.013   0.006  -0.004
  0.078  -0.011   0.008  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1343: real time      0.1344
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1220: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.68787    11.25767     0.27795     3.80232    -6.45265    -1.76413
  Hartree     8.19229     9.91215     8.45345     0.49556    -0.84097    -0.22993
  E(xc)      -5.83388    -5.67250    -5.80937     0.04768    -0.08091    -0.02212
  Local     -15.71926   -25.61451   -17.22189    -2.88860     4.90202     1.34022
  n-local    -5.12176    -5.69333    -5.20857    -0.16890     0.28662     0.07834
  augment     0.25628     0.21933     0.25068    -0.01092     0.01853     0.00507
  Kinetic    19.80986    14.63832    19.02456    -1.52785     2.59282     0.70882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09459    -0.94311    -0.22345    -0.25071     0.42546     0.11626
  in kB      -0.15154    -1.51103    -0.35801    -0.40168     0.68166     0.18627
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.151      -1.499      -0.293      -0.399       0.709       0.194

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.469E+01 0.172E+02 -.797E+01   -.540E+01 -.198E+02 0.917E+01   0.106E+01 0.389E+01 -.181E+01   -.271E-04 -.102E-03 0.428E-04
   -.469E+01 -.172E+02 0.797E+01   0.540E+01 0.198E+02 -.917E+01   -.106E+01 -.389E+01 0.181E+01   -.266E-04 -.946E-04 0.462E-04
 -----------------------------------------------------------------------------------------------
   0.706E-04 0.265E-03 -.122E-03   0.000E+00 0.000E+00 0.000E+00   0.617E-05 0.248E-04 -.114E-04   -.536E-04 -.196E-03 0.890E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90372      4.64782      5.16339         0.355055      1.298655     -0.602364
      5.09628      5.35218      4.83661        -0.355032     -1.298562      0.602319
 -----------------------------------------------------------------------------------
    total drift:                                0.000023      0.000093     -0.000045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350735 eV

  energy  without entropy=       -6.73350735  energy(sigma->0) =       -6.73350735
 d Force = 0.1397674E-05[-0.214E-03, 0.217E-03]  d Energy = 0.1620548E-05-0.223E-06
 d Force = 0.7359840E-05[ 0.330E-02,-0.328E-02]  d Ewald  = 0.7371239E-05-0.114E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733507  see above
  kinetic energy EKIN   =         0.024351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.58 K)
  nose potential ES     =        -0.000068
  nose kinetic   EPS    =         0.000008
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3369: real time      1.3393


--------------------------------------- Ionic step      103  -------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0775
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4271: real time      0.4272

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1748736E-05  (-0.5471110E-06)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.37378E-04    rms(broyden)= 0.37312E-04
  rms(prec ) = 0.66499E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774704
  -Hartree energ DENC   =       -26.55773647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632786
  PAW double counting   =        20.27228951      -20.31727530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854446
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350540 eV

  energy without entropy =       -6.73350540  energy(sigma->0) =       -6.73350540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8661251E-06  (-0.6723369E-08)
 number of electron       1.9999998 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774704
  -Hartree energ DENC   =       -26.55775278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632787
  PAW double counting   =        20.27229880      -20.31728460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350626 eV

  energy without entropy =       -6.73350626  energy(sigma->0) =       -6.73350626


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3366
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4066     alpha+bet : -0.0552

 val. band max:      -10.0742645082   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1850665877   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8891979205
 Fermi energy:        -9.9977844773

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1851      0.00000
      3       0.2069      0.00000
      4       0.9284      0.00000
      5       0.9358      0.00000
      6       1.3379      0.00000
      7       1.3423      0.00000
      8       1.3679      0.00000
      9       1.8410      0.00000
     10       2.2207      0.00000
     11       2.2424      0.00000
     12       2.6808      0.00000
     13       2.7003      0.00000
     14       2.7295      0.00000
     15       2.8207      0.00000
     16       2.8519      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.003  -0.002
 -4.033  -6.864  -0.013   0.006  -0.004
 -0.006  -0.013  -0.329  -0.006   0.003
  0.003   0.006  -0.006  -0.338  -0.002
 -0.002  -0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.281  -0.137   0.077
 -0.406   0.059  -0.041   0.020  -0.011
  0.281  -0.041   0.028  -0.014   0.008
 -0.137   0.020  -0.014   0.007  -0.004
  0.077  -0.011   0.008  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1274: real time      0.1274
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1120: real time      0.1121
    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      -1.70604    11.01339     0.54040     3.73608    -6.66896    -1.82334
  Hartree     8.18988     9.87972     8.48832     0.48693    -0.86916    -0.23765
  E(xc)      -5.83410    -5.67554    -5.80610     0.04685    -0.08363    -0.02286
  Local     -15.70538   -25.42781   -17.42251    -2.83829     5.06635     1.38520
  n-local    -5.12096    -5.68254    -5.22016    -0.16595     0.29622     0.08097
  augment     0.25634     0.22002     0.24996    -0.01073     0.01915     0.00523
  Kinetic    19.81715    14.73591    18.91976    -1.50123     2.67974     0.73261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09338    -0.92711    -0.24058    -0.24634     0.43972     0.12017
  in kB      -0.14961    -1.48539    -0.38546    -0.39468     0.70451     0.19253
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.149      -1.473      -0.321      -0.391       0.733       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
 -----------------------------------------------------------------------------------------------
   0.465E+01 0.170E+02 -.831E+01   -.536E+01 -.196E+02 0.956E+01   0.106E+01 0.386E+01 -.188E+01   0.234E-04 0.769E-04 -.489E-04
   -.465E+01 -.170E+02 0.831E+01   0.536E+01 0.196E+02 -.956E+01   -.106E+01 -.386E+01 0.188E+01   0.278E-04 0.112E-03 -.414E-04
 -----------------------------------------------------------------------------------------------
   -.686E-04 -.253E-03 0.122E-03   0.000E+00 0.000E+00 0.000E+00   -.673E-05 -.244E-04 0.119E-04   0.512E-04 0.189E-03 -.903E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90456      4.65090      5.17036         0.351950      1.287221     -0.627970
      5.09544      5.34910      4.82964        -0.351974     -1.287309      0.628014
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000088      0.000044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350626 eV

  energy  without entropy=       -6.73350626  energy(sigma->0) =       -6.73350626
 d Force = 0.2472093E-05[-0.214E-03, 0.219E-03]  d Energy =-0.1082781E-05 0.355E-05
 d Force = 0.7271976E-05[ 0.331E-02,-0.330E-02]  d Ewald  = 0.7273625E-05-0.165E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1561: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733506  see above
  kinetic energy EKIN   =         0.024441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.62 K)
  nose potential ES     =        -0.000160
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    WAVPRE:  cpu time      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3297: real time      1.3318


--------------------------------------- Ionic step      104  -------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    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      0.1099: real time      0.1099
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4247: real time      0.4249

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4385259E-05  (-0.6876841E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.55638E-04    rms(broyden)= 0.55591E-04
  rms(prec ) = 0.82687E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773990
  -Hartree energ DENC   =       -26.55780891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633264
  PAW double counting   =        20.27157879      -20.31656466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847398
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350978 eV

  energy without entropy =       -6.73350978  energy(sigma->0) =       -6.73350978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7148452E-06  (-0.2267452E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773990
  -Hartree energ DENC   =       -26.55780194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632991
  PAW double counting   =        20.27153018      -20.31651597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847901
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351050 eV

  energy without entropy =       -6.73351050  energy(sigma->0) =       -6.73351050


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4032     alpha+bet : -0.0552

 val. band max:      -10.0742395048   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1823674416   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8918720632
 Fermi energy:        -9.9977420161

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1824      0.00000
      3       0.2069      0.00000
      4       0.9291      0.00000
      5       0.9365      0.00000
      6       1.3433      0.00000
      7       1.3443      0.00000
      8       1.3719      0.00000
      9       1.8457      0.00000
     10       2.2263      0.00000
     11       2.2490      0.00000
     12       2.6822      0.00000
     13       2.7021      0.00000
     14       2.7311      0.00000
     15       2.8238      0.00000
     16       2.8549      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.003  -0.002
 -4.033  -6.864  -0.013   0.007  -0.004
 -0.006  -0.013  -0.329  -0.006   0.003
  0.003   0.007  -0.006  -0.338  -0.002
 -0.002  -0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.279  -0.143   0.076
 -0.406   0.059  -0.041   0.021  -0.011
  0.279  -0.041   0.028  -0.014   0.008
 -0.143   0.021  -0.014   0.007  -0.004
  0.076  -0.011   0.008  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1289: real time      0.1289
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.72485    10.76072     0.81187     3.66756    -6.87588    -1.87998
  Hartree     8.18738     9.84614     8.52438     0.47800    -0.89613    -0.24503
  E(xc)      -5.83434    -5.67869    -5.80272     0.04599    -0.08622    -0.02357
  Local     -15.69100   -25.23466   -17.63001    -2.78623     5.22354     1.42824
  n-local    -5.12013    -5.67138    -5.23214    -0.16291     0.30541     0.08349
  augment     0.25640     0.22074     0.24922    -0.01054     0.01975     0.00540
  Kinetic    19.82464    14.83684    18.81129    -1.47369     2.76289     0.75537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09216    -0.91055    -0.25836    -0.24182     0.45336     0.12391
  in kB      -0.14765    -1.45886    -0.41394    -0.38743     0.72636     0.19852
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.147      -1.445      -0.350      -0.384       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
 -----------------------------------------------------------------------------------------------
   0.461E+01 0.169E+02 -.864E+01   -.531E+01 -.194E+02 0.995E+01   0.105E+01 0.382E+01 -.196E+01   -.376E-04 -.148E-03 0.591E-04
   -.461E+01 -.169E+02 0.864E+01   0.531E+01 0.194E+02 -.995E+01   -.105E+01 -.382E+01 0.196E+01   -.352E-04 -.123E-03 0.699E-04
 -----------------------------------------------------------------------------------------------
   0.986E-04 0.363E-03 -.184E-03   0.000E+00 0.000E+00 0.000E+00   0.903E-05 0.343E-04 -.174E-04   -.728E-04 -.271E-03 0.129E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90544      4.65413      5.17729         0.348756      1.275467     -0.653555
      5.09456      5.34587      4.82271        -0.348721     -1.275340      0.653483
 -----------------------------------------------------------------------------------
    total drift:                                0.000035      0.000127     -0.000072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351050 eV

  energy  without entropy=       -6.73351050  energy(sigma->0) =       -6.73351050
 d Force = 0.3074675E-05[-0.215E-03, 0.221E-03]  d Energy = 0.4233980E-05-0.116E-05
 d Force = 0.7140516E-05[ 0.332E-02,-0.331E-02]  d Ewald  = 0.7142162E-05-0.165E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733510  see above
  kinetic energy EKIN   =         0.024553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.93 K)
  nose potential ES     =        -0.000276
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.007
    WAVPRE:  cpu time      0.0797: real time      0.0797
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3356: real time      1.3372


--------------------------------------- Ionic step      105  -------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0760
    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
    CHARGE:  cpu time      0.1185: real time      0.1185
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4327: real time      0.4328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7526069E-05  (-0.8601939E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.67889E-04    rms(broyden)= 0.67847E-04
  rms(prec ) = 0.87558E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773294
  -Hartree energ DENC   =       -26.55789524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632967
  PAW double counting   =        20.27089022      -20.31587580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838551
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351731 eV

  energy without entropy =       -6.73351731  energy(sigma->0) =       -6.73351731


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0665: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4906652E-07  (-0.2398735E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773294
  -Hartree energ DENC   =       -26.55791979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633362
  PAW double counting   =        20.27092967      -20.31591545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836478
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351736 eV

  energy without entropy =       -6.73351736  energy(sigma->0) =       -6.73351736


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.0741823893   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665202631   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9076621261
 Fermi energy:        -9.9976023882

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1665      0.00000
      3       0.2076      0.00000
      4       0.9344      0.00000
      5       0.9397      0.00000
      6       1.3567      0.00000
      7       1.3701      0.00000
      8       1.3973      0.00000
      9       1.8662      0.00000
     10       2.2638      0.00000
     11       2.2784      0.00000
     12       2.6897      0.00000
     13       2.7106      0.00000
     14       2.7407      0.00000
     15       2.8465      0.00000
     16       2.8689      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.003  -0.002
 -4.033  -6.864  -0.013   0.007  -0.004
 -0.006  -0.013  -0.329  -0.006   0.003
  0.003   0.007  -0.006  -0.337  -0.002
 -0.002  -0.004   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.276  -0.148   0.075
 -0.406   0.059  -0.040   0.022  -0.011
  0.276  -0.040   0.027  -0.015   0.007
 -0.148   0.022  -0.015   0.008  -0.004
  0.075  -0.011   0.007  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1326: real time      0.1326
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1135: real time      0.1135
    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      -1.74428    10.49985     1.09215     3.59680    -7.07312    -1.93399
  Hartree     8.18478     9.81146     8.56161     0.46878    -0.92184    -0.25207
  E(xc)      -5.83459    -5.68195    -5.79923     0.04510    -0.08869    -0.02425
  Local     -15.67613   -25.03523   -17.84424    -2.73247     5.37338     1.46926
  n-local    -5.11927    -5.65985    -5.24450    -0.15976     0.31417     0.08589
  augment     0.25646     0.22148     0.24844    -0.01033     0.02032     0.00555
  Kinetic    19.83237    14.94104    18.69927    -1.44526     2.84214     0.77707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09090    -0.89345    -0.27675    -0.23714     0.46636     0.12747
  in kB      -0.14564    -1.43147    -0.44340    -0.37995     0.74719     0.20424
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.145      -1.416      -0.381      -0.376       0.778       0.213

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.457E+01 0.167E+02 -.898E+01   -.526E+01 -.192E+02 0.103E+02   0.104E+01 0.379E+01 -.204E+01   0.438E-04 0.159E-03 -.812E-04
   -.457E+01 -.167E+02 0.898E+01   0.526E+01 0.192E+02 -.103E+02   -.104E+01 -.379E+01 0.204E+01   0.411E-04 0.152E-03 -.730E-04
 -----------------------------------------------------------------------------------------------
   -.118E-03 -.428E-03 0.220E-03   0.000E+00 0.000E+00 0.000E+00   -.110E-04 -.399E-04 0.186E-04   0.849E-04 0.311E-03 -.154E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90635      4.65749      5.18416         0.345355      1.262961     -0.678876
      5.09365      5.34251      4.81584        -0.345399     -1.263117      0.678961
 -----------------------------------------------------------------------------------
    total drift:                               -0.000044     -0.000157      0.000084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351736 eV

  energy  without entropy=       -6.73351736  energy(sigma->0) =       -6.73351736
 d Force = 0.2893105E-05[-0.216E-03, 0.222E-03]  d Energy = 0.6860290E-05-0.397E-05
 d Force = 0.6964916E-05[ 0.334E-02,-0.333E-02]  d Ewald  = 0.6966548E-05-0.163E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1570


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733517  see above
  kinetic energy EKIN   =         0.024686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.47 K)
  nose potential ES     =        -0.000413
  nose kinetic   EPS    =         0.000025
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0802: real time      0.0802
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3446: real time      1.3463


--------------------------------------- Ionic step      106  -------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1141: real time      0.1141
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4205: real time      0.4206

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3594130E-06  (-0.1088382E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.56714E-04    rms(broyden)= 0.56657E-04
  rms(prec ) = 0.82887E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772619
  -Hartree energ DENC   =       -26.55803049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633982
  PAW double counting   =        20.27059714      -20.31558279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14825324
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351695 eV

  energy without entropy =       -6.73351695  energy(sigma->0) =       -6.73351695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0578: real time      0.0579
       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) :-0.4615905E-06  (-0.3295270E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772619
  -Hartree energ DENC   =       -26.55800552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633740
  PAW double counting   =        20.27061036      -20.31559598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351741 eV

  energy without entropy =       -6.73351741  energy(sigma->0) =       -6.73351741


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3922     alpha+bet : -0.0552

 val. band max:      -10.0741381414   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734445548   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9006935866
 Fermi energy:        -9.9975954430

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1734      0.00000
      3       0.2078      0.00000
      4       0.9314      0.00000
      5       0.9365      0.00000
      6       1.3384      0.00000
      7       1.3627      0.00000
      8       1.3961      0.00000
      9       1.8487      0.00000
     10       2.2654      0.00000
     11       2.2740      0.00000
     12       2.6860      0.00000
     13       2.7081      0.00000
     14       2.7379      0.00000
     15       2.8237      0.00000
     16       2.8627      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.013   0.007  -0.003
 -0.006  -0.013  -0.329  -0.006   0.003
  0.004   0.007  -0.006  -0.337  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.273  -0.154   0.075
 -0.406   0.059  -0.040   0.022  -0.011
  0.273  -0.040   0.027  -0.015   0.007
 -0.154   0.022  -0.015   0.008  -0.004
  0.075  -0.011   0.007  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1306: real time      0.1306
    FORLOC:  cpu time      0.0095: real time      0.0095
    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      0.1212: 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      -1.76430    10.23103     1.38100     3.52388    -7.26039    -1.98526
  Hartree     8.18211     9.77573     8.59998     0.45927    -0.94624    -0.25876
  E(xc)      -5.83484    -5.68531    -5.79564     0.04419    -0.09104    -0.02489
  Local     -15.66082   -24.82972   -18.06502    -2.67707     5.51564     1.50822
  n-local    -5.11838    -5.64798    -5.25725    -0.15652     0.32248     0.08817
  augment     0.25652     0.22224     0.24761    -0.01012     0.02085     0.00570
  Kinetic    19.84035    15.04843    18.58383    -1.41595     2.91739     0.79768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08962    -0.87582    -0.29574    -0.23233     0.47869     0.13086
  in kB      -0.14359    -1.40322    -0.47382    -0.37224     0.76695     0.20966
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.142      -1.387      -0.412      -0.368       0.799       0.218

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.452E+01 0.165E+02 -.931E+01   -.520E+01 -.190E+02 0.107E+02   0.102E+01 0.375E+01 -.211E+01   -.328E-04 -.110E-03 0.732E-04
   -.452E+01 -.165E+02 0.931E+01   0.520E+01 0.190E+02 -.107E+02   -.102E+01 -.375E+01 0.211E+01   -.377E-04 -.142E-03 0.666E-04
 -----------------------------------------------------------------------------------------------
   0.962E-04 0.343E-03 -.193E-03   0.000E+00 0.000E+00 0.000E+00   0.935E-05 0.313E-04 -.181E-04   -.706E-04 -.252E-03 0.140E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90730      4.66098      5.19099         0.341886      1.250219     -0.704195
      5.09270      5.33902      4.80901        -0.341852     -1.250097      0.704124
 -----------------------------------------------------------------------------------
    total drift:                                0.000035      0.000123     -0.000071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351741 eV

  energy  without entropy=       -6.73351741  energy(sigma->0) =       -6.73351741
 d Force = 0.2195549E-05[-0.218E-03, 0.223E-03]  d Energy = 0.5311101E-07 0.214E-05
 d Force = 0.6744833E-05[ 0.336E-02,-0.335E-02]  d Ewald  = 0.6746442E-05-0.161E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733517  see above
  kinetic energy EKIN   =         0.024838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.23 K)
  nose potential ES     =        -0.000568
  nose kinetic   EPS    =         0.000032
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3363: real time      1.3382


--------------------------------------- Ionic step      107  -------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1163
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4291: real time      0.4292

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2447575E-05  (-0.9644857E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.48273E-04    rms(broyden)= 0.48204E-04
  rms(prec ) = 0.90293E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771971
  -Hartree energ DENC   =       -26.55803346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634082
  PAW double counting   =        20.27072887      -20.31571434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14824253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351450 eV

  energy without entropy =       -6.73351450  energy(sigma->0) =       -6.73351450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1157
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4011: real time      0.4012

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1044491E-05  (-0.8935242E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.29511E-04    rms(broyden)= 0.29506E-04
  rms(prec ) = 0.69122E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2392
  2.2392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771971
  -Hartree energ DENC   =       -26.55802935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634144
  PAW double counting   =        20.27077659      -20.31576213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14824824
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351555 eV

  energy without entropy =       -6.73351555  energy(sigma->0) =       -6.73351555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1078: real time      0.1079
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4055: real time      0.4055

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2321921E-05  (-0.3245187E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.15643E-04    rms(broyden)= 0.15642E-04
  rms(prec ) = 0.45265E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4643
  1.3841  1.5445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771971
  -Hartree energ DENC   =       -26.55798633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633822
  PAW double counting   =        20.27077648      -20.31576212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829026
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351787 eV

  energy without entropy =       -6.73351787  energy(sigma->0) =       -6.73351787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8189447E-06  (-0.5708927E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771971
  -Hartree energ DENC   =       -26.55796160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633593
  PAW double counting   =        20.27078403      -20.31576965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14831354
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351869 eV

  energy without entropy =       -6.73351869  energy(sigma->0) =       -6.73351869


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3937     alpha+bet : -0.0552

 val. band max:      -10.0741567708   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1744987747   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8996579961
 Fermi energy:        -9.9976251118

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1745      0.00000
      3       0.2078      0.00000
      4       0.9313      0.00000
      5       0.9366      0.00000
      6       1.3374      0.00000
      7       1.3622      0.00000
      8       1.3937      0.00000
      9       1.8456      0.00000
     10       2.2619      0.00000
     11       2.2712      0.00000
     12       2.6851      0.00000
     13       2.7071      0.00000
     14       2.7371      0.00000
     15       2.8221      0.00000
     16       2.8608      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.013   0.007  -0.003
 -0.006  -0.013  -0.330  -0.007   0.003
  0.004   0.007  -0.007  -0.337  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.270  -0.159   0.074
 -0.406   0.059  -0.039   0.023  -0.011
  0.270  -0.039   0.026  -0.015   0.007
 -0.159   0.023  -0.015   0.009  -0.004
  0.074  -0.011   0.007  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1285: real time      0.1285
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1240
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.78491     9.95448     1.67814     3.44885    -7.43737    -2.03373
  Hartree     8.17938     9.73899     8.63946     0.44949    -0.96931    -0.26507
  E(xc)      -5.83510    -5.68875    -5.79193     0.04325    -0.09326    -0.02550
  Local     -15.64507   -24.61834   -18.29215    -2.62007     5.65010     1.54504
  n-local    -5.11747    -5.63576    -5.27036    -0.15319     0.33034     0.09033
  augment     0.25657     0.22303     0.24673    -0.00991     0.02136     0.00584
  Kinetic    19.84859    15.15893    18.46514    -1.38580     2.98851     0.81716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08826    -0.85768    -0.31523    -0.22738     0.49036     0.13406
  in kB      -0.14141    -1.37416    -0.50505    -0.36431     0.78564     0.21478
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.140      -1.357      -0.444      -0.360       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
 -----------------------------------------------------------------------------------------------
   0.447E+01 0.164E+02 -.964E+01   -.515E+01 -.188E+02 0.111E+02   0.101E+01 0.371E+01 -.219E+01   0.454E-05 0.244E-04 -.114E-05
   -.447E+01 -.164E+02 0.964E+01   0.515E+01 0.188E+02 -.111E+02   -.101E+01 -.371E+01 0.219E+01   0.146E-05 -.149E-05 -.102E-04
 -----------------------------------------------------------------------------------------------
   -.422E-05 -.172E-04 0.981E-05   0.000E+00 0.000E+00 0.000E+00   -.690E-06 -.270E-05 0.147E-05   0.600E-05 0.229E-04 -.113E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90830      4.66462      5.19776         0.338233      1.236786     -0.729205
      5.09170      5.33538      4.80224        -0.338232     -1.236783      0.729205
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351869 eV

  energy  without entropy=       -6.73351869  energy(sigma->0) =       -6.73351869
 d Force = 0.1498467E-05[-0.220E-03, 0.223E-03]  d Energy = 0.1276192E-05 0.222E-06
 d Force = 0.6480121E-05[ 0.338E-02,-0.337E-02]  d Ewald  = 0.6481703E-05-0.158E-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  =        -6.733519  see above
  kinetic energy EKIN   =         0.025006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.18 K)
  nose potential ES     =        -0.000741
  nose kinetic   EPS    =         0.000038
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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      0.0758: real time      0.0758
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      2.1454: real time      2.1473


--------------------------------------- Ionic step      108  -------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0761
    SETDIJ:  cpu time      0.0664: real time      0.0665
     EDDAV:  cpu time      0.0510: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.1220: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4230: real time      0.4232

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8736254E-05  (-0.4512713E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.29518E-04    rms(broyden)= 0.29455E-04
  rms(prec ) = 0.91047E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771354
  -Hartree energ DENC   =       -26.55758603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632917
  PAW double counting   =        20.27138386      -20.31636982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14866628
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350913 eV

  energy without entropy =       -6.73350913  energy(sigma->0) =       -6.73350913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1116: real time      0.1116
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4006: real time      0.4006

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1985710E-05  (-0.2349463E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.22873E-04    rms(broyden)= 0.22868E-04
  rms(prec ) = 0.79013E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7921
  2.7921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771354
  -Hartree energ DENC   =       -26.55761842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632872
  PAW double counting   =        20.27138047      -20.31636637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14863548
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351112 eV

  energy without entropy =       -6.73351112  energy(sigma->0) =       -6.73351112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1114: real time      0.1114
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.3995: real time      0.3997

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8341308E-05  (-0.1513065E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.27623E-04    rms(broyden)= 0.27623E-04
  rms(prec ) = 0.44543E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5656
  0.9385  2.1927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771354
  -Hartree energ DENC   =       -26.55781542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633376
  PAW double counting   =        20.27140544      -20.31639148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845173
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351946 eV

  energy without entropy =       -6.73351946  energy(sigma->0) =       -6.73351946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1799: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1622694E-06  (-0.1301821E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771354
  -Hartree energ DENC   =       -26.55781200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633276
  PAW double counting   =        20.27138096      -20.31636694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845436
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351962 eV

  energy without entropy =       -6.73351962  energy(sigma->0) =       -6.73351962


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4028     alpha+bet : -0.0552

 val. band max:      -10.0742271776   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1813087821   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8929183955
 Fermi energy:        -9.9977221202

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1813      0.00000
      3       0.2067      0.00000
      4       0.9295      0.00000
      5       0.9376      0.00000
      6       1.3424      0.00000
      7       1.3490      0.00000
      8       1.3708      0.00000
      9       1.8415      0.00000
     10       2.2298      0.00000
     11       2.2476      0.00000
     12       2.6800      0.00000
     13       2.7019      0.00000
     14       2.7323      0.00000
     15       2.8265      0.00000
     16       2.8562      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.012   0.008  -0.003
 -0.006  -0.012  -0.330  -0.007   0.003
  0.004   0.008  -0.007  -0.337  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.267  -0.165   0.073
 -0.406   0.059  -0.039   0.024  -0.011
  0.267  -0.039   0.026  -0.016   0.007
 -0.165   0.024  -0.016   0.010  -0.004
  0.073  -0.011   0.007  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1372: real time      0.1372
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1223: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.80607     9.67049     1.98329     3.37178    -7.60374    -2.07930
  Hartree     8.17659     9.70129     8.68001     0.43945    -0.99099    -0.27101
  E(xc)      -5.83536    -5.69229    -5.78812     0.04228    -0.09535    -0.02607
  Local     -15.62891   -24.40130   -18.52540    -2.56153     5.77649     1.57967
  n-local    -5.11654    -5.62323    -5.28384    -0.14976     0.33773     0.09235
  augment     0.25662     0.22385     0.24583    -0.00969     0.02184     0.00597
  Kinetic    19.85708    15.27237    18.34331    -1.35483     3.05536     0.83547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08685    -0.83907    -0.33518    -0.22230     0.50134     0.13707
  in kB      -0.13915    -1.34433    -0.53701    -0.35617     0.80323     0.21961
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.138      -1.325      -0.477      -0.351       0.837       0.229

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.442E+01 0.162E+02 -.997E+01   -.509E+01 -.186E+02 0.115E+02   0.100E+01 0.367E+01 -.226E+01   0.235E-04 0.793E-04 -.550E-04
   -.442E+01 -.162E+02 0.997E+01   0.509E+01 0.186E+02 -.115E+02   -.100E+01 -.367E+01 0.226E+01   0.224E-04 0.867E-04 -.416E-04
 -----------------------------------------------------------------------------------------------
   -.603E-04 -.219E-03 0.131E-03   0.000E+00 0.000E+00 0.000E+00   -.579E-05 -.204E-04 0.118E-04   0.459E-04 0.166E-03 -.966E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90932      4.66839      5.20449         0.334447      1.222863     -0.754007
      5.09068      5.33161      4.79551        -0.334467     -1.222936      0.754054
 -----------------------------------------------------------------------------------
    total drift:                               -0.000020     -0.000073      0.000046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351962 eV

  energy  without entropy=       -6.73351962  energy(sigma->0) =       -6.73351962
 d Force = 0.1218645E-05[-0.222E-03, 0.224E-03]  d Energy = 0.9340890E-06 0.285E-06
 d Force = 0.6170883E-05[ 0.340E-02,-0.339E-02]  d Ewald  = 0.6172428E-05-0.154E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733520  see above
  kinetic energy EKIN   =         0.025188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.29 K)
  nose potential ES     =        -0.000927
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.1492: real time      2.1513


--------------------------------------- Ionic step      109  -------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0786
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1068: real time      0.1069
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4225: real time      0.4226

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3258709E-05  (-0.1281501E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.14970E-04    rms(broyden)= 0.14838E-04
  rms(prec ) = 0.29832E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770772
  -Hartree energ DENC   =       -26.55793858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633048
  PAW double counting   =        20.27194439      -20.31692976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832339
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352272 eV

  energy without entropy =       -6.73352272  energy(sigma->0) =       -6.73352272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0434: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2631625E-06  (-0.4448286E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770772
  -Hartree energ DENC   =       -26.55794186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633208
  PAW double counting   =        20.27195297      -20.31693851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832180
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352298 eV

  energy without entropy =       -6.73352298  energy(sigma->0) =       -6.73352298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3876     alpha+bet : -0.0552

 val. band max:      -10.0741608985   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1692982102   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9048626883
 Fermi energy:        -9.9975909612

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1693      0.00000
      3       0.2069      0.00000
      4       0.9330      0.00000
      5       0.9408      0.00000
      6       1.3476      0.00000
      7       1.3668      0.00000
      8       1.3983      0.00000
      9       1.8539      0.00000
     10       2.2704      0.00000
     11       2.2772      0.00000
     12       2.6851      0.00000
     13       2.7094      0.00000
     14       2.7437      0.00000
     15       2.8352      0.00000
     16       2.8672      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.012   0.008  -0.003
 -0.006  -0.012  -0.330  -0.007   0.003
  0.004   0.008  -0.007  -0.336  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.264  -0.170   0.072
 -0.406   0.059  -0.038   0.025  -0.011
  0.264  -0.038   0.025  -0.016   0.007
 -0.170   0.025  -0.016   0.010  -0.004
  0.072  -0.011   0.007  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1285: real time      0.1285
    FORLOC:  cpu time      0.0116: real time      0.0117
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -1.82778     9.37933     2.29615     3.29277    -7.75916    -2.12188
  Hartree     8.17369     9.66259     8.72156     0.42915    -1.01125    -0.27656
  E(xc)      -5.83563    -5.69591    -5.78423     0.04129    -0.09730    -0.02661
  Local     -15.61231   -24.17871   -18.76452    -2.50150     5.89455     1.61201
  n-local    -5.11558    -5.61036    -5.29764    -0.14625     0.34463     0.09425
  augment     0.25669     0.22470     0.24491    -0.00946     0.02229     0.00610
  Kinetic    19.86571    15.38867    18.21827    -1.32308     3.11781     0.85258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08545    -0.81996    -0.35575    -0.21709     0.51157     0.13988
  in kB      -0.13691    -1.31372    -0.56997    -0.34781     0.81963     0.22412
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.135      -1.293      -0.511      -0.342       0.854       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
 -----------------------------------------------------------------------------------------------
   0.437E+01 0.160E+02 -.103E+02   -.503E+01 -.184E+02 0.119E+02   0.991E+00 0.362E+01 -.233E+01   -.918E-05 -.318E-04 0.277E-04
   -.437E+01 -.160E+02 0.103E+02   0.503E+01 0.184E+02 -.119E+02   -.991E+00 -.362E+01 0.233E+01   -.110E-04 -.451E-04 0.168E-04
 -----------------------------------------------------------------------------------------------
   0.262E-04 0.971E-04 -.596E-04   0.000E+00 0.000E+00 0.000E+00   0.271E-05 0.109E-04 -.498E-05   -.202E-04 -.769E-04 0.445E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91039      4.67231      5.21116         0.330532      1.208492     -0.778580
      5.08961      5.32769      4.78884        -0.330523     -1.208461      0.778560
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000031     -0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352298 eV

  energy  without entropy=       -6.73352298  energy(sigma->0) =       -6.73352298
 d Force = 0.1718684E-05[-0.223E-03, 0.226E-03]  d Energy = 0.3359602E-05-0.164E-05
 d Force = 0.5817466E-05[ 0.343E-02,-0.342E-02]  d Ewald  = 0.5818965E-05-0.150E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1564: real time      0.1564


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733523  see above
  kinetic energy EKIN   =         0.025383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.55 K)
  nose potential ES     =        -0.001125
  nose kinetic   EPS    =         0.000048
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0763: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.3293: real time      1.3309


--------------------------------------- Ionic step      110  -------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0758
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0496: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1154: real time      0.1154
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4295: real time      0.4300

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9331858E-06  (-0.1211247E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.39697E-04    rms(broyden)= 0.39627E-04
  rms(prec ) = 0.64712E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770229
  -Hartree energ DENC   =       -26.55807566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634642
  PAW double counting   =        20.27282962      -20.31781569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14819706
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352365 eV

  energy without entropy =       -6.73352365  energy(sigma->0) =       -6.73352365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1651: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4705828E-06  (-0.2848863E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770229
  -Hartree energ DENC   =       -26.55800027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633651
  PAW double counting   =        20.27277102      -20.31775672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14826338
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352412 eV

  energy without entropy =       -6.73352412  energy(sigma->0) =       -6.73352412


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0741316913   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1730620464   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9010696450
 Fermi energy:        -9.9975921649

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1731      0.00000
      3       0.2072      0.00000
      4       0.9314      0.00000
      5       0.9377      0.00000
      6       1.3408      0.00000
      7       1.3622      0.00000
      8       1.3960      0.00000
      9       1.8518      0.00000
     10       2.2656      0.00000
     11       2.2724      0.00000
     12       2.6858      0.00000
     13       2.7083      0.00000
     14       2.7387      0.00000
     15       2.8269      0.00000
     16       2.8621      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.012   0.008  -0.003
 -0.006  -0.012  -0.330  -0.007   0.003
  0.004   0.008  -0.007  -0.336  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.261  -0.175   0.071
 -0.406   0.059  -0.038   0.026  -0.010
  0.261  -0.038   0.024  -0.016   0.007
 -0.175   0.026  -0.016   0.011  -0.004
  0.071  -0.010   0.007  -0.004   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.85000     9.08133     2.61637     3.21188    -7.90330    -2.16137
  Hartree     8.17073     9.62298     8.76410     0.41861    -1.03003    -0.28171
  E(xc)      -5.83591    -5.69964    -5.78024     0.04027    -0.09911    -0.02710
  Local     -15.59531   -23.95091   -19.00929    -2.44005     6.00405     1.64201
  n-local    -5.11460    -5.59720    -5.31177    -0.14266     0.35103     0.09600
  augment     0.25675     0.22557     0.24400    -0.00922     0.02271     0.00621
  Kinetic    19.87457    15.50772    18.09031    -1.29057     3.17572     0.86845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08402    -0.80040    -0.37677    -0.21174     0.52107     0.14249
  in kB      -0.13461    -1.28238    -0.60366    -0.33925     0.83485     0.22829
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.133      -1.261      -0.545      -0.333       0.871       0.238

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.432E+01 0.158E+02 -.106E+02   -.497E+01 -.182E+02 0.122E+02   0.979E+00 0.358E+01 -.241E+01   0.295E-04 0.119E-03 -.587E-04
   -.432E+01 -.158E+02 0.106E+02   0.497E+01 0.182E+02 -.122E+02   -.979E+00 -.358E+01 0.241E+01   0.259E-04 0.918E-04 -.644E-04
 -----------------------------------------------------------------------------------------------
   -.722E-04 -.272E-03 0.168E-03   0.000E+00 0.000E+00 0.000E+00   -.696E-05 -.288E-04 0.130E-04   0.554E-04 0.211E-03 -.123E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91150      4.67636      5.21778         0.326441      1.193442     -0.802881
      5.08850      5.32364      4.78222        -0.326465     -1.193532      0.802938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024     -0.000090      0.000057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352412 eV

  energy  without entropy=       -6.73352412  energy(sigma->0) =       -6.73352412
 d Force = 0.2544304E-05[-0.224E-03, 0.229E-03]  d Energy = 0.1140606E-05 0.140E-05
 d Force = 0.5420560E-05[ 0.346E-02,-0.344E-02]  d Ewald  = 0.5422005E-05-0.144E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1578


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733524  see above
  kinetic energy EKIN   =         0.025587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.92 K)
  nose potential ES     =        -0.001330
  nose kinetic   EPS    =         0.000051
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3398: real time      1.3421


--------------------------------------- Ionic step      111  -------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0507: real time      0.0507
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1198: real time      0.1199
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4357: real time      0.4358

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2944259E-05  (-0.1032515E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.57461E-04    rms(broyden)= 0.57419E-04
  rms(prec ) = 0.82938E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769731
  -Hartree energ DENC   =       -26.55796786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633210
  PAW double counting   =        20.27393827      -20.31892349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14828936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352659 eV

  energy without entropy =       -6.73352659  energy(sigma->0) =       -6.73352659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0657: 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      0.1719: real time      0.1720

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4131091E-06  (-0.5345608E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769731
  -Hartree energ DENC   =       -26.55802418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634204
  PAW double counting   =        20.27402710      -20.31901277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14824293
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352701 eV

  energy without entropy =       -6.73352701  energy(sigma->0) =       -6.73352701


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3365       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.0741214664   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1731453120   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9009761544
 Fermi energy:        -9.9975822544

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1731      0.00000
      3       0.2074      0.00000
      4       0.9315      0.00000
      5       0.9371      0.00000
      6       1.3410      0.00000
      7       1.3624      0.00000
      8       1.3954      0.00000
      9       1.8531      0.00000
     10       2.2641      0.00000
     11       2.2708      0.00000
     12       2.6866      0.00000
     13       2.7082      0.00000
     14       2.7371      0.00000
     15       2.8265      0.00000
     16       2.8621      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.012   0.008  -0.003
 -0.006  -0.012  -0.331  -0.007   0.003
  0.004   0.008  -0.007  -0.336  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.257  -0.181   0.070
 -0.406   0.059  -0.037   0.026  -0.010
  0.257  -0.037   0.024  -0.017   0.006
 -0.181   0.026  -0.017   0.012  -0.005
  0.070  -0.010   0.006  -0.005   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1351: real time      0.1351
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0196
    STRESS:  cpu time      0.1143: real time      0.1144
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1204: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.87271     8.77683     2.94357     3.12922    -8.03580    -2.19768
  Hartree     8.16771     9.58253     8.80757     0.40784    -1.04730    -0.28644
  E(xc)      -5.83620    -5.70344    -5.77617     0.03924    -0.10077    -0.02756
  Local     -15.57795   -23.71816   -19.25939    -2.37726     6.10471     1.66960
  n-local    -5.11360    -5.58375    -5.32621    -0.13899     0.35692     0.09762
  augment     0.25683     0.22647     0.24308    -0.00898     0.02310     0.00631
  Kinetic    19.88366    15.62936    17.95962    -1.25736     3.22897     0.88304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08251    -0.78041    -0.39818    -0.20629     0.52982     0.14489
  in kB      -0.13220    -1.25036    -0.63796    -0.33052     0.84886     0.23213
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.130      -1.227      -0.581      -0.324       0.885       0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.426E+01 0.156E+02 -.109E+02   -.490E+01 -.179E+02 0.126E+02   0.966E+00 0.353E+01 -.248E+01   -.322E-04 -.115E-03 0.844E-04
   -.426E+01 -.156E+02 0.109E+02   0.490E+01 0.179E+02 -.126E+02   -.966E+00 -.353E+01 0.248E+01   -.378E-04 -.149E-03 0.835E-04
 -----------------------------------------------------------------------------------------------
   0.925E-04 0.347E-03 -.237E-03   0.000E+00 0.000E+00 0.000E+00   0.824E-05 0.329E-04 -.206E-04   -.701E-04 -.265E-03 0.168E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91264      4.68056      5.22434         0.322252      1.178023     -0.827112
      5.08736      5.31944      4.77566        -0.322221     -1.177909      0.827023
 -----------------------------------------------------------------------------------
    total drift:                                0.000031      0.000115     -0.000089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352701 eV

  energy  without entropy=       -6.73352701  energy(sigma->0) =       -6.73352701
 d Force = 0.2920696E-05[-0.226E-03, 0.231E-03]  d Energy = 0.2886785E-05 0.339E-07
 d Force = 0.4980976E-05[ 0.348E-02,-0.347E-02]  d Ewald  = 0.4982358E-05-0.138E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1568: real time      0.1568


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733527  see above
  kinetic energy EKIN   =         0.025798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.37 K)
  nose potential ES     =        -0.001539
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0768: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3525: real time      1.3544


--------------------------------------- Ionic step      112  -------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    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
    CHARGE:  cpu time      0.1164: real time      0.1164
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4365: real time      0.4367

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4648243E-05  (-0.9631447E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.59389E-04    rms(broyden)= 0.59336E-04
  rms(prec ) = 0.77320E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769281
  -Hartree energ DENC   =       -26.55796176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634091
  PAW double counting   =        20.27514521      -20.32013121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14830362
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353124 eV

  energy without entropy =       -6.73353124  energy(sigma->0) =       -6.73353124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1100752E-06  (-0.4285710E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769281
  -Hartree energ DENC   =       -26.55789289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633097
  PAW double counting   =        20.27509499      -20.32008065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836301
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353135 eV

  energy without entropy =       -6.73353135  energy(sigma->0) =       -6.73353135


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3880     alpha+bet : -0.0552

 val. band max:      -10.0741815029   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1690182729   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9051632300
 Fermi energy:        -9.9976126533

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1690      0.00000
      3       0.2077      0.00000
      4       0.9336      0.00000
      5       0.9387      0.00000
      6       1.3492      0.00000
      7       1.3691      0.00000
      8       1.3950      0.00000
      9       1.8588      0.00000
     10       2.2639      0.00000
     11       2.2720      0.00000
     12       2.6884      0.00000
     13       2.7092      0.00000
     14       2.7380      0.00000
     15       2.8357      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
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.012   0.009  -0.003
 -0.006  -0.012  -0.331  -0.007   0.003
  0.004   0.009  -0.007  -0.336  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.254  -0.186   0.069
 -0.406   0.059  -0.037   0.027  -0.010
  0.254  -0.037   0.023  -0.017   0.006
 -0.186   0.027  -0.017   0.012  -0.005
  0.069  -0.010   0.006  -0.005   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1319: real time      0.1319
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1206: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.89588     8.46622     3.27735     3.04488    -8.15633    -2.23072
  Hartree     8.16465     9.54128     8.85193     0.39685    -1.06301    -0.29075
  E(xc)      -5.83647    -5.70730    -5.77199     0.03818    -0.10228    -0.02797
  Local     -15.56025   -23.48076   -19.51453    -2.31319     6.19627     1.69470
  n-local    -5.11258    -5.57004    -5.34095    -0.13524     0.36227     0.09908
  augment     0.25690     0.22736     0.24214    -0.00874     0.02344     0.00641
  Kinetic    19.89293    15.75346    17.82631    -1.22347     3.27739     0.89631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08097    -0.76002    -0.42000    -0.20074     0.53776     0.14706
  in kB      -0.12973    -1.21769    -0.67292    -0.32162     0.86159     0.23562
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.128      -1.193      -0.617      -0.315       0.899       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
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.154E+02 -.113E+02   -.484E+01 -.177E+02 0.130E+02   0.953E+00 0.348E+01 -.255E+01   0.334E-04 0.125E-03 -.802E-04
   -.420E+01 -.154E+02 0.113E+02   0.484E+01 0.177E+02 -.130E+02   -.953E+00 -.348E+01 0.255E+01   0.332E-04 0.119E-03 -.881E-04
 -----------------------------------------------------------------------------------------------
   -.891E-04 -.333E-03 0.243E-03   0.000E+00 0.000E+00 0.000E+00   -.766E-05 -.298E-04 0.222E-04   0.666E-04 0.244E-03 -.168E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91383      4.68490      5.23084         0.317849      1.161851     -0.850983
      5.08617      5.31510      4.76916        -0.317879     -1.161970      0.851080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030     -0.000119      0.000097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353135 eV

  energy  without entropy=       -6.73353135  energy(sigma->0) =       -6.73353135
 d Force = 0.2793206E-05[-0.228E-03, 0.233E-03]  d Energy = 0.4345209E-05-0.155E-05
 d Force = 0.4499956E-05[ 0.351E-02,-0.350E-02]  d Ewald  = 0.4501263E-05-0.131E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1588: real time      0.1589


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733531  see above
  kinetic energy EKIN   =         0.026011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.85 K)
  nose potential ES     =        -0.001749
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3469: real time      1.3486


--------------------------------------- Ionic step      113  -------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1144: real time      0.1144
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4281: real time      0.4282

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2120723E-06  (-0.8457175E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.40750E-04    rms(broyden)= 0.40665E-04
  rms(prec ) = 0.57695E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768883
  -Hartree energ DENC   =       -26.55771728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632235
  PAW double counting   =        20.27648275      -20.32146845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852608
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353145 eV

  energy without entropy =       -6.73353145  energy(sigma->0) =       -6.73353145


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4087624E-06  (-0.5039965E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768883
  -Hartree energ DENC   =       -26.55777051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632865
  PAW double counting   =        20.27651824      -20.32150413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847937
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353186 eV

  energy without entropy =       -6.73353186  energy(sigma->0) =       -6.73353186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3370
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4040     alpha+bet : -0.0552

 val. band max:      -10.0742396837   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1816928612   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8925468225
 Fermi energy:        -9.9977380446

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1817      0.00000
      3       0.2069      0.00000
      4       0.9292      0.00000
      5       0.9374      0.00000
      6       1.3385      0.00000
      7       1.3531      0.00000
      8       1.3686      0.00000
      9       1.8371      0.00000
     10       2.2283      0.00000
     11       2.2443      0.00000
     12       2.6790      0.00000
     13       2.7004      0.00000
     14       2.7312      0.00000
     15       2.8280      0.00000
     16       2.8556      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.004  -0.002
 -4.033  -6.864  -0.012   0.009  -0.003
 -0.006  -0.012  -0.331  -0.007   0.003
  0.004   0.009  -0.007  -0.335  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.250  -0.191   0.068
 -0.406   0.059  -0.036   0.028  -0.010
  0.250  -0.036   0.022  -0.017   0.006
 -0.191   0.028  -0.017   0.013  -0.005
  0.068  -0.010   0.006  -0.005   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1333: real time      0.1333
    FORLOC:  cpu time      0.0109: real time      0.0109
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.91949     8.14993     3.61724     2.95899    -8.26453    -2.26038
  Hartree     8.16153     9.49929     8.89709     0.38566    -1.07711    -0.29461
  E(xc)      -5.83676    -5.71124    -5.76775     0.03710    -0.10364    -0.02834
  Local     -15.54223   -23.23903   -19.77434    -2.24795     6.27848     1.71723
  n-local    -5.11154    -5.55608    -5.35596    -0.13143     0.36707     0.10040
  augment     0.25696     0.22827     0.24119    -0.00850     0.02375     0.00649
  Kinetic    19.90240    15.87982    17.69060    -1.18896     3.32088     0.90824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07938    -0.73929    -0.44218    -0.19508     0.54490     0.14902
  in kB      -0.12718    -1.18447    -0.70845    -0.31256     0.87303     0.23876
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.125      -1.158      -0.653      -0.305       0.911       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
 -----------------------------------------------------------------------------------------------
   0.414E+01 0.151E+02 -.116E+02   -.477E+01 -.174E+02 0.133E+02   0.939E+00 0.343E+01 -.262E+01   -.248E-04 -.961E-04 0.669E-04
   -.414E+01 -.151E+02 0.116E+02   0.477E+01 0.174E+02 -.133E+02   -.939E+00 -.343E+01 0.262E+01   -.220E-04 -.773E-04 0.677E-04
 -----------------------------------------------------------------------------------------------
   0.633E-04 0.236E-03 -.185E-03   0.000E+00 0.000E+00 0.000E+00   0.537E-05 0.216E-04 -.181E-04   -.468E-04 -.173E-03 0.135E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91505      4.68938      5.23728         0.313367      1.145384     -0.874838
      5.08495      5.31062      4.76272        -0.313345     -1.145299      0.874770
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000084     -0.000068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353186 eV

  energy  without entropy=       -6.73353186  energy(sigma->0) =       -6.73353186
 d Force = 0.2138456E-05[-0.231E-03, 0.235E-03]  d Energy = 0.5107594E-06 0.163E-05
 d Force = 0.3979240E-05[ 0.354E-02,-0.353E-02]  d Ewald  = 0.3980463E-05-0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1546: 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  =        -6.733532  see above
  kinetic energy EKIN   =         0.026223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.30 K)
  nose potential ES     =        -0.001956
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0786: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0092: real time      0.0093
     LOOP+:  cpu time      1.3411: real time      1.3430


--------------------------------------- Ionic step      114  -------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0500: real time      0.0500
       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      0.4281: real time      0.4283

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2728131E-05  (-0.9912835E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.34788E-04    rms(broyden)= 0.34703E-04
  rms(prec ) = 0.67652E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768541
  -Hartree energ DENC   =       -26.55769789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633339
  PAW double counting   =        20.27783220      -20.32281847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854980
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352873 eV

  energy without entropy =       -6.73352873  energy(sigma->0) =       -6.73352873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    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
    CHARGE:  cpu time      0.1119: real time      0.1119
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4011: real time      0.4012

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1052110E-05  (-0.1266560E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.22153E-04    rms(broyden)= 0.22148E-04
  rms(prec ) = 0.53049E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2362
  2.2362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768541
  -Hartree energ DENC   =       -26.55769129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632885
  PAW double counting   =        20.27778639      -20.32277244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855313
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352978 eV

  energy without entropy =       -6.73352978  energy(sigma->0) =       -6.73352978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1241: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4180: real time      0.4182

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2368543E-05  (-0.2443048E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.11777E-04    rms(broyden)= 0.11776E-04
  rms(prec ) = 0.34539E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4645
  1.1042  1.8248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768541
  -Hartree energ DENC   =       -26.55775270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632965
  PAW double counting   =        20.27777635      -20.32276229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849498
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353215 eV

  energy without entropy =       -6.73353215  energy(sigma->0) =       -6.73353215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0570
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1659

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6588142E-06  (-0.2387850E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768541
  -Hartree energ DENC   =       -26.55777291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633026
  PAW double counting   =        20.27776111      -20.32274707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847603
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353281 eV

  energy without entropy =       -6.73353281  energy(sigma->0) =       -6.73353281


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4047     alpha+bet : -0.0552

 val. band max:      -10.0742380167   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1825277465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8917102702
 Fermi energy:        -9.9977347217

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1825      0.00000
      3       0.2067      0.00000
      4       0.9288      0.00000
      5       0.9384      0.00000
      6       1.3368      0.00000
      7       1.3518      0.00000
      8       1.3687      0.00000
      9       1.8345      0.00000
     10       2.2298      0.00000
     11       2.2445      0.00000
     12       2.6781      0.00000
     13       2.7003      0.00000
     14       2.7326      0.00000
     15       2.8249      0.00000
     16       2.8559      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.005  -0.002
 -4.033  -6.864  -0.011   0.009  -0.003
 -0.006  -0.011  -0.332  -0.007   0.003
  0.005   0.009  -0.007  -0.335  -0.002
 -0.002  -0.003   0.003  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.246  -0.196   0.067
 -0.406   0.059  -0.036   0.029  -0.010
  0.246  -0.036   0.022  -0.017   0.006
 -0.196   0.029  -0.017   0.014  -0.005
  0.067  -0.010   0.006  -0.005   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1355
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -1.94349     7.82844     3.96273     2.87168    -8.36007    -2.28658
  Hartree     8.15834     9.45658     8.94299     0.37428    -1.08957    -0.29803
  E(xc)      -5.83707    -5.71525    -5.76344     0.03601    -0.10483    -0.02867
  Local     -15.52388   -22.99329   -20.03842    -2.18161     6.35106     1.73713
  n-local    -5.11048    -5.54188    -5.37121    -0.12755     0.37131     0.10157
  augment     0.25703     0.22918     0.24022    -0.00824     0.02402     0.00656
  Kinetic    19.91198    16.00825    17.55258    -1.15387     3.35927     0.91876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07782    -0.71821    -0.46481    -0.18932     0.55120     0.15075
  in kB      -0.12467    -1.15071    -0.74471    -0.30332     0.88313     0.24153
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.123      -1.122      -0.691      -0.296       0.922       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
 -----------------------------------------------------------------------------------------------
   0.408E+01 0.149E+02 -.119E+02   -.470E+01 -.172E+02 0.137E+02   0.925E+00 0.338E+01 -.269E+01   -.504E-05 -.233E-04 0.581E-05
   -.408E+01 -.149E+02 0.119E+02   0.470E+01 0.172E+02 -.137E+02   -.925E+00 -.338E+01 0.269E+01   -.247E-05 -.399E-05 0.126E-04
 -----------------------------------------------------------------------------------------------
   0.105E-04 0.378E-04 -.270E-04   0.000E+00 0.000E+00 0.000E+00   0.101E-05 0.363E-05 -.211E-05   -.750E-05 -.273E-04 0.184E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91631      4.69401      5.24365         0.308709      1.128281     -0.898305
      5.08369      5.30599      4.75635        -0.308705     -1.128267      0.898295
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000014     -0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353281 eV

  energy  without entropy=       -6.73353281  energy(sigma->0) =       -6.73353281
 d Force = 0.1487395E-05[-0.233E-03, 0.236E-03]  d Energy = 0.9425738E-06 0.545E-06
 d Force = 0.3421080E-05[ 0.357E-02,-0.356E-02]  d Ewald  = 0.3422210E-05-0.113E-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  =        -6.733533  see above
  kinetic energy EKIN   =         0.026430
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.70 K)
  nose potential ES     =        -0.002158
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      2.1554: real time      2.1579


--------------------------------------- Ionic step      115  -------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1136: real time      0.1136
    MIXING:  cpu time      0.1200: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4271: real time      0.4272

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2786850E-06  (-0.1633460E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.19911E-04    rms(broyden)= 0.19808E-04
  rms(prec ) = 0.62632E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768258
  -Hartree energ DENC   =       -26.55813050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634594
  PAW double counting   =        20.27875026      -20.32373573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14813141
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353243 eV

  energy without entropy =       -6.73353243  energy(sigma->0) =       -6.73353243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7004819E-06  (-0.1346315E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768258
  -Hartree energ DENC   =       -26.55811769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634662
  PAW double counting   =        20.27879108      -20.32377672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14814541
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353313 eV

  energy without entropy =       -6.73353313  energy(sigma->0) =       -6.73353313


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3940     alpha+bet : -0.0552

 val. band max:      -10.0740727070   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1758889227   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8981837842
 Fermi energy:        -9.9975579058

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1759      0.00000
      3       0.2063      0.00000
      4       0.9300      0.00000
      5       0.9371      0.00000
      6       1.3377      0.00000
      7       1.3574      0.00000
      8       1.3947      0.00000
      9       1.8527      0.00000
     10       2.2618      0.00000
     11       2.2691      0.00000
     12       2.6846      0.00000
     13       2.7064      0.00000
     14       2.7373      0.00000
     15       2.8230      0.00000
     16       2.8580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.006   0.005  -0.002
 -4.033  -6.864  -0.011   0.009  -0.003
 -0.006  -0.011  -0.332  -0.008   0.002
  0.005   0.009  -0.008  -0.335  -0.002
 -0.002  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.243  -0.201   0.066
 -0.406   0.059  -0.035   0.029  -0.010
  0.243  -0.035   0.021  -0.018   0.006
 -0.201   0.029  -0.018   0.015  -0.005
  0.066  -0.010   0.006  -0.005   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1323: real time      0.1326
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.96785     7.50226     4.31326     2.78307    -8.44263    -2.30922
  Hartree     8.15507     9.41319     8.98954     0.36273    -1.10032    -0.30097
  E(xc)      -5.83739    -5.71934    -5.75910     0.03490    -0.10587    -0.02896
  Local     -15.50522   -22.74389   -20.30633    -2.11430     6.41376     1.75433
  n-local    -5.10939    -5.52746    -5.38667    -0.12362     0.37498     0.10257
  augment     0.25710     0.23010     0.23922    -0.00799     0.02426     0.00663
  Kinetic    19.92163    16.13852    17.41241    -1.11827     3.39244     0.92786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07630    -0.69687    -0.48792    -0.18347     0.55662     0.15224
  in kB      -0.12225    -1.11651    -0.78173    -0.29395     0.89181     0.24392
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.120      -1.086      -0.729      -0.286       0.932       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
 -----------------------------------------------------------------------------------------------
   0.402E+01 0.147E+02 -.122E+02   -.462E+01 -.169E+02 0.140E+02   0.911E+00 0.333E+01 -.276E+01   -.415E-05 -.559E-05 0.249E-04
   -.402E+01 -.147E+02 0.122E+02   0.462E+01 0.169E+02 -.140E+02   -.911E+00 -.333E+01 0.276E+01   -.112E-04 -.494E-04 0.197E-04
 -----------------------------------------------------------------------------------------------
   0.204E-04 0.758E-04 -.623E-04   0.000E+00 0.000E+00 0.000E+00   0.177E-05 0.724E-05 -.617E-05   -.154E-04 -.550E-04 0.446E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91761      4.69877      5.24994         0.303911      1.110695     -0.921516
      5.08239      5.30123      4.75006        -0.303904     -1.110667      0.921492
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000028     -0.000024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353313 eV

  energy  without entropy=       -6.73353313  energy(sigma->0) =       -6.73353313
 d Force = 0.1176142E-05[-0.235E-03, 0.237E-03]  d Energy = 0.3203528E-06 0.856E-06
 d Force = 0.2828376E-05[ 0.359E-02,-0.359E-02]  d Ewald  = 0.2829406E-05-0.103E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733533  see above
  kinetic energy EKIN   =         0.026628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.00 K)
  nose potential ES     =        -0.002350
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0773: real time      0.0773
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3360: real time      1.3379


--------------------------------------- Ionic step      116  -------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0773
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1087: real time      0.1087
    MIXING:  cpu time      0.1222: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4237: real time      0.4238

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7725039E-06  (-0.1262143E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.32590E-04    rms(broyden)= 0.32502E-04
  rms(prec ) = 0.75734E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768037
  -Hartree energ DENC   =       -26.55811868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634429
  PAW double counting   =        20.27993696      -20.32492240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14813863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353165 eV

  energy without entropy =       -6.73353165  energy(sigma->0) =       -6.73353165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9144370E-06  (-0.2550189E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768037
  -Hartree energ DENC   =       -26.55810242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634435
  PAW double counting   =        20.27996093      -20.32494646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14815577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353257 eV

  energy without entropy =       -6.73353257  energy(sigma->0) =       -6.73353257


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3366
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3955     alpha+bet : -0.0552

 val. band max:      -10.0740778864   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1773360732   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8967418131
 Fermi energy:        -9.9975752141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1773      0.00000
      3       0.2061      0.00000
      4       0.9293      0.00000
      5       0.9374      0.00000
      6       1.3354      0.00000
      7       1.3563      0.00000
      8       1.3936      0.00000
      9       1.8501      0.00000
     10       2.2594      0.00000
     11       2.2671      0.00000
     12       2.6834      0.00000
     13       2.7052      0.00000
     14       2.7374      0.00000
     15       2.8212      0.00000
     16       2.8560      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.005  -0.002
 -4.033  -6.864  -0.011   0.010  -0.003
 -0.005  -0.011  -0.332  -0.008   0.002
  0.005   0.010  -0.008  -0.334  -0.002
 -0.002  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.239  -0.206   0.065
 -0.406   0.059  -0.035   0.030  -0.010
  0.239  -0.035   0.020  -0.018   0.006
 -0.206   0.030  -0.018   0.015  -0.005
  0.065  -0.010   0.006  -0.005   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1116: real time      0.1116
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -1.99252     7.17195     4.66825     2.69333    -8.51191    -2.32823
  Hartree     8.15179     9.36931     9.03670     0.35103    -1.10935    -0.30345
  E(xc)      -5.83769    -5.72345    -5.75467     0.03377    -0.10674    -0.02919
  Local     -15.48636   -22.49141   -20.57767    -2.04613     6.46639     1.76877
  n-local    -5.10830    -5.51288    -5.40234    -0.11963     0.37806     0.10342
  augment     0.25718     0.23103     0.23820    -0.00773     0.02446     0.00669
  Kinetic    19.93149    16.27047    17.27061    -1.08221     3.42027     0.93550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07467    -0.67524    -0.51118    -0.17756     0.56119     0.15349
  in kB      -0.11963    -1.08185    -0.81900    -0.28448     0.89912     0.24592
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.117      -1.050      -0.768      -0.276       0.940       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
 -----------------------------------------------------------------------------------------------
   0.395E+01 0.144E+02 -.125E+02   -.455E+01 -.166E+02 0.144E+02   0.896E+00 0.328E+01 -.283E+01   0.191E-04 0.807E-04 -.363E-04
   -.395E+01 -.144E+02 0.125E+02   0.455E+01 0.166E+02 -.144E+02   -.896E+00 -.328E+01 0.283E+01   0.144E-04 0.437E-04 -.550E-04
 -----------------------------------------------------------------------------------------------
   -.442E-04 -.164E-03 0.125E-03   0.000E+00 0.000E+00 0.000E+00   -.463E-05 -.163E-04 0.960E-05   0.335E-04 0.124E-03 -.913E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91895      4.70367      5.25616         0.298979      1.092566     -0.944463
      5.08105      5.29633      4.74384        -0.298994     -1.092621      0.944506
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015     -0.000056      0.000043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353257 eV

  energy  without entropy=       -6.73353257  energy(sigma->0) =       -6.73353257
 d Force = 0.6442931E-06[-0.237E-03, 0.239E-03]  d Energy =-0.5585489E-06 0.120E-05
 d Force = 0.2204541E-05[ 0.362E-02,-0.362E-02]  d Ewald  = 0.2205454E-05-0.913E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1593: real time      0.1593


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.026813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.15 K)
  nose potential ES     =        -0.002528
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0759: real time      0.0761
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3317: real time      1.3336


--------------------------------------- Ionic step      117  -------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1113: real time      0.1113
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4288: real time      0.4289

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4393298E-05  (-0.1048975E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.82980E-04    rms(broyden)= 0.82948E-04
  rms(prec ) = 0.10530E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767881
  -Hartree energ DENC   =       -26.55798716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634425
  PAW double counting   =        20.28114809      -20.32613430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827218
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353605 eV

  energy without entropy =       -6.73353605  energy(sigma->0) =       -6.73353605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0576
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1673: real time      0.1674

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1225991E-06  (-0.4532620E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767881
  -Hartree energ DENC   =       -26.55795860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634064
  PAW double counting   =        20.28113808      -20.32612411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14829742
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353617 eV

  energy without entropy =       -6.73353617  energy(sigma->0) =       -6.73353617


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3365       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3881     alpha+bet : -0.0552

 val. band max:      -10.0741487084   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1693752693   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9047734391
 Fermi energy:        -9.9975891286

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1694      0.00000
      3       0.2070      0.00000
      4       0.9331      0.00000
      5       0.9404      0.00000
      6       1.3507      0.00000
      7       1.3668      0.00000
      8       1.3951      0.00000
      9       1.8583      0.00000
     10       2.2638      0.00000
     11       2.2725      0.00000
     12       2.6871      0.00000
     13       2.7084      0.00000
     14       2.7403      0.00000
     15       2.8365      0.00000
     16       2.8655      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.005  -0.001
 -4.033  -6.864  -0.011   0.010  -0.003
 -0.005  -0.011  -0.332  -0.008   0.002
  0.005   0.010  -0.008  -0.334  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.235  -0.211   0.064
 -0.406   0.059  -0.034   0.031  -0.009
  0.235  -0.034   0.020  -0.018   0.005
 -0.211   0.031  -0.018   0.016  -0.005
  0.064  -0.009   0.005  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1411: real time      0.1412
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1199: 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      -2.01746     6.83810     5.02704     2.60262    -8.56764    -2.34352
  Hartree     8.14849     9.32497     9.08437     0.33921    -1.11661    -0.30544
  E(xc)      -5.83800    -5.72761    -5.75019     0.03263    -0.10744    -0.02939
  Local     -15.46731   -22.23625   -20.85193    -1.97721     6.50873     1.78038
  n-local    -5.10720    -5.49814    -5.41818    -0.11560     0.38053     0.10410
  augment     0.25726     0.23197     0.23715    -0.00748     0.02463     0.00672
  Kinetic    19.94148    16.40385    17.12732    -1.04576     3.44267     0.94164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07300    -0.65337    -0.53466    -0.17159     0.56487     0.15450
  in kB      -0.11695    -1.04681    -0.85662    -0.27492     0.90502     0.24753
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.114      -1.013      -0.807      -0.266       0.946       0.259

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.389E+01 0.142E+02 -.128E+02   -.447E+01 -.164E+02 0.147E+02   0.881E+00 0.322E+01 -.290E+01   -.405E-04 -.146E-03 0.122E-03
   -.389E+01 -.142E+02 0.128E+02   0.447E+01 0.164E+02 -.147E+02   -.881E+00 -.322E+01 0.290E+01   -.467E-04 -.174E-03 0.134E-03
 -----------------------------------------------------------------------------------------------
   0.116E-03 0.419E-03 -.367E-03   0.000E+00 0.000E+00 0.000E+00   0.111E-04 0.378E-04 -.321E-04   -.871E-04 -.320E-03 0.256E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92032      4.70870      5.26229         0.293960      1.074081     -0.967247
      5.07968      5.29130      4.73771        -0.293921     -1.073944      0.967104
 -----------------------------------------------------------------------------------
    total drift:                                0.000040      0.000137     -0.000143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353617 eV

  energy  without entropy=       -6.73353617  energy(sigma->0) =       -6.73353617
 d Force =-0.2115762E-06[-0.240E-03, 0.240E-03]  d Energy = 0.3601460E-05-0.381E-05
 d Force = 0.1553385E-05[ 0.364E-02,-0.364E-02]  d Ewald  = 0.1563909E-05-0.105E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733536  see above
  kinetic energy EKIN   =         0.026983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.12 K)
  nose potential ES     =        -0.002692
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0771: real time      0.0771
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0107: real time      0.0107
     LOOP+:  cpu time      1.3465: real time      1.3480


--------------------------------------- Ionic step      118  -------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0765
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1080: real time      0.1080
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4126: real time      0.4127

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4928202E-05  (-0.9233127E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.89632E-04    rms(broyden)= 0.89592E-04
  rms(prec ) = 0.12069E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767793
  -Hartree energ DENC   =       -26.55763336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632046
  PAW double counting   =        20.28197096      -20.32695662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353112 eV

  energy without entropy =       -6.73353112  energy(sigma->0) =       -6.73353112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1660

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7455836E-06  (-0.3985402E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767793
  -Hartree energ DENC   =       -26.55766487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632215
  PAW double counting   =        20.28198419      -20.32696994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856775
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353186 eV

  energy without entropy =       -6.73353186  energy(sigma->0) =       -6.73353186


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3366
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4087     alpha+bet : -0.0552

 val. band max:      -10.0742838753   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1856074829   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8886763924
 Fermi energy:        -9.9977982199

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1856      0.00000
      3       0.2072      0.00000
      4       0.9282      0.00000
      5       0.9375      0.00000
      6       1.3275      0.00000
      7       1.3512      0.00000
      8       1.3645      0.00000
      9       1.8271      0.00000
     10       2.2241      0.00000
     11       2.2375      0.00000
     12       2.6773      0.00000
     13       2.6982      0.00000
     14       2.7304      0.00000
     15       2.8172      0.00000
     16       2.8529      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.005  -0.001
 -4.033  -6.864  -0.011   0.010  -0.003
 -0.005  -0.011  -0.333  -0.008   0.002
  0.005   0.010  -0.008  -0.334  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.230  -0.216   0.063
 -0.406   0.059  -0.034   0.031  -0.009
  0.230  -0.034   0.019  -0.018   0.005
 -0.216   0.031  -0.018   0.017  -0.005
  0.063  -0.009   0.005  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1330: real time      0.1330
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.04264     6.50135     5.38897     2.51110    -8.60957    -2.35502
  Hartree     8.14518     9.28028     9.13248     0.32728    -1.12208    -0.30694
  E(xc)      -5.83829    -5.73178    -5.74566     0.03149    -0.10796    -0.02953
  Local     -15.44810   -21.97890   -21.12861    -1.90769     6.54061     1.78913
  n-local    -5.10610    -5.48329    -5.43417    -0.11154     0.38239     0.10461
  augment     0.25734     0.23291     0.23609    -0.00722     0.02474     0.00676
  Kinetic    19.95162    16.53842    16.98286    -1.00899     3.45953     0.94627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07124    -0.63127    -0.55829    -0.16557     0.56766     0.15526
  in kB      -0.11414    -1.01140    -0.89447    -0.26527     0.90949     0.24876
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.111      -0.976      -0.846      -0.256       0.951       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
 -----------------------------------------------------------------------------------------------
   0.382E+01 0.140E+02 -.131E+02   -.439E+01 -.161E+02 0.151E+02   0.865E+00 0.316E+01 -.297E+01   0.432E-04 0.154E-03 -.152E-03
   -.382E+01 -.140E+02 0.131E+02   0.439E+01 0.161E+02 -.151E+02   -.865E+00 -.316E+01 0.297E+01   0.519E-04 0.197E-03 -.163E-03
 -----------------------------------------------------------------------------------------------
   -.128E-03 -.477E-03 0.450E-03   0.000E+00 0.000E+00 0.000E+00   -.111E-04 -.429E-04 0.416E-04   0.951E-04 0.351E-03 -.315E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92174      4.71387      5.26834         0.288748      1.054895     -0.989450
      5.07826      5.28613      4.73166        -0.288792     -1.055064      0.989627
 -----------------------------------------------------------------------------------
    total drift:                               -0.000044     -0.000169      0.000176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353186 eV

  energy  without entropy=       -6.73353186  energy(sigma->0) =       -6.73353186
 d Force =-0.8493849E-06[-0.242E-03, 0.240E-03]  d Energy =-0.4305217E-05 0.346E-05
 d Force = 0.8795506E-06[ 0.367E-02,-0.366E-02]  d Ewald  = 0.8802184E-06-0.668E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.027133
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.86 K)
  nose potential ES     =        -0.002836
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3256: real time      1.3271


--------------------------------------- Ionic step      119  -------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0775
    SETDIJ:  cpu time      0.0660: real time      0.0661
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4228: real time      0.4229

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7704323E-05  (-0.1133551E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.80215E-04    rms(broyden)= 0.80154E-04
  rms(prec ) = 0.12871E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767774
  -Hartree energ DENC   =       -26.55754670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632976
  PAW double counting   =        20.28272210      -20.32770859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14868414
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352341 eV

  energy without entropy =       -6.73352341  energy(sigma->0) =       -6.73352341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.3973: real time      0.3975

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1813337E-05  (-0.1627705E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.45733E-04    rms(broyden)= 0.45729E-04
  rms(prec ) = 0.89109E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1627
  2.1627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767774
  -Hartree energ DENC   =       -26.55757476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632821
  PAW double counting   =        20.28266186      -20.32764818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865652
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352523 eV

  energy without entropy =       -6.73352523  energy(sigma->0) =       -6.73352523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    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      0.1208: real time      0.1209
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4121: real time      0.4122

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3510593E-05  (-0.5087010E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.17919E-04    rms(broyden)= 0.17917E-04
  rms(prec ) = 0.54859E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4338
  1.3087  1.5590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767774
  -Hartree energ DENC   =       -26.55765670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632869
  PAW double counting   =        20.28257844      -20.32756457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352874 eV

  energy without entropy =       -6.73352874  energy(sigma->0) =       -6.73352874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0575
    SETDIJ:  cpu time      0.0665: real time      0.0669
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1181: real time      0.1181
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      0.4097: real time      0.4101

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1630692E-05  (-0.1040540E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.11775E-04    rms(broyden)= 0.11775E-04
  rms(prec ) = 0.43597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2645
  6.9530  1.1787  1.6618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767774
  -Hartree energ DENC   =       -26.55770322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632991
  PAW double counting   =        20.28256071      -20.32754687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353037 eV

  energy without entropy =       -6.73353037  energy(sigma->0) =       -6.73353037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    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
    CHARGE:  cpu time      0.1203: real time      0.1203
    MIXING:  cpu time      0.1244: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.4162: real time      0.4163

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5388559E-05  (-0.1971716E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.19562E-05    rms(broyden)= 0.19559E-05
  rms(prec ) = 0.25537E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9852
  8.2144  1.5115  1.3576  0.8572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767774
  -Hartree energ DENC   =       -26.55788373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633302
  PAW double counting   =        20.28241544      -20.32740134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836332
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353576 eV

  energy without entropy =       -6.73353576  energy(sigma->0) =       -6.73353576


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1664

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3839858E-08  (-0.1999112E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767774
  -Hartree energ DENC   =       -26.55787993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633245
  PAW double counting   =        20.28241680      -20.32740269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836655
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353576 eV

  energy without entropy =       -6.73353576  energy(sigma->0) =       -6.73353576


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3825     alpha+bet : -0.0552

 val. band max:      -10.0741832763   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1646386780   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9095445984
 Fermi energy:        -9.9975850366

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1646      0.00000
      3       0.2069      0.00000
      4       0.9344      0.00000
      5       0.9425      0.00000
      6       1.3619      0.00000
      7       1.3714      0.00000
      8       1.3993      0.00000
      9       1.8642      0.00000
     10       2.2716      0.00000
     11       2.2800      0.00000
     12       2.6875      0.00000
     13       2.7085      0.00000
     14       2.7432      0.00000
     15       2.8559      0.00000
     16       2.8720      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.005  -0.001
 -4.033  -6.864  -0.011   0.010  -0.003
 -0.005  -0.011  -0.333  -0.008   0.002
  0.005   0.010  -0.008  -0.333  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.226  -0.221   0.062
 -0.406   0.059  -0.033   0.032  -0.009
  0.226  -0.033   0.018  -0.018   0.005
 -0.221   0.032  -0.018   0.018  -0.005
  0.062  -0.009   0.005  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1289: real time      0.1290
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0164: real time      0.0165
    MIXING:  cpu time      0.1254: real time      0.1255
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.06798     6.16236     5.75330     2.41895    -8.63751    -2.36269
  Hartree     8.14179     9.23521     9.18086     0.31527    -1.12572    -0.30794
  E(xc)      -5.83862    -5.73603    -5.74112     0.03033    -0.10831    -0.02963
  Local     -15.42870   -21.71974   -21.40707    -1.83768     6.56182     1.79494
  n-local    -5.10496    -5.46831    -5.45025    -0.10744     0.38363     0.10495
  augment     0.25741     0.23386     0.23503    -0.00695     0.02482     0.00678
  Kinetic    19.96168    16.67381    16.83722    -0.97196     3.47075     0.94935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06964    -0.60909    -0.58228    -0.15948     0.56947     0.15576
  in kB      -0.11158    -0.97586    -0.93291    -0.25551     0.91240     0.24956
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.109      -0.939      -0.886      -0.245       0.954       0.261

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.375E+01 0.137E+02 -.134E+02   -.431E+01 -.158E+02 0.154E+02   0.849E+00 0.310E+01 -.303E+01   0.152E-05 0.551E-05 -.579E-05
   -.375E+01 -.137E+02 0.134E+02   0.431E+01 0.158E+02 -.154E+02   -.849E+00 -.310E+01 0.303E+01   0.422E-06 0.130E-05 -.291E-06
 -----------------------------------------------------------------------------------------------
   -.247E-05 -.815E-05 0.763E-05   0.000E+00 0.000E+00 0.000E+00   -.256E-06 -.683E-06 0.776E-06   0.194E-05 0.680E-05 -.608E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92319      4.71917      5.27429         0.283441      1.035462     -1.011422
      5.07681      5.28083      4.72571        -0.283442     -1.035464      1.011424
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353576 eV

  energy  without entropy=       -6.73353576  energy(sigma->0) =       -6.73353576
 d Force =-0.4820102E-06[-0.242E-03, 0.241E-03]  d Energy = 0.3897115E-05-0.438E-05
 d Force = 0.1881851E-06[ 0.368E-02,-0.368E-02]  d Ewald  = 0.1887186E-06-0.534E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.027262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.36 K)
  nose potential ES     =        -0.002959
  nose kinetic   EPS    =         0.000015
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.9655: real time      2.9679


--------------------------------------- Ionic step      120  -------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1208: real time      0.1208
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4279: real time      0.4280

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7253971E-05  (-0.1835155E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.46271E-04    rms(broyden)= 0.46208E-04
  rms(prec ) = 0.10599E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767826
  -Hartree energ DENC   =       -26.55827254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635365
  PAW double counting   =        20.28223692      -20.32722219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14798902
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352850 eV

  energy without entropy =       -6.73352850  energy(sigma->0) =       -6.73352850


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1194: real time      0.1194
    MIXING:  cpu time      0.1226: real time      0.1226
    --------------------------------------------
      LOOP:  cpu time      0.4074: real time      0.4075

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1209711E-05  (-0.1105460E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.31862E-04    rms(broyden)= 0.31857E-04
  rms(prec ) = 0.87474E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4913
  2.4913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767826
  -Hartree energ DENC   =       -26.55821295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634876
  PAW double counting   =        20.28225858      -20.32724392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14804486
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352971 eV

  energy without entropy =       -6.73352971  energy(sigma->0) =       -6.73352971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1087
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4044: real time      0.4045

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3413763E-05  (-0.6541601E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.26641E-04    rms(broyden)= 0.26640E-04
  rms(prec ) = 0.57423E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4557
  1.1659  1.7456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767826
  -Hartree energ DENC   =       -26.55810002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634529
  PAW double counting   =        20.28249701      -20.32748275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14815733
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353313 eV

  energy without entropy =       -6.73353313  energy(sigma->0) =       -6.73353313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    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
    --------------------------------------------
      LOOP:  cpu time      0.1643: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2783070E-06  (-0.3073666E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767826
  -Hartree energ DENC   =       -26.55807478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634273
  PAW double counting   =        20.28247106      -20.32745674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14818037
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353340 eV

  energy without entropy =       -6.73353340  energy(sigma->0) =       -6.73353340


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3919     alpha+bet : -0.0552

 val. band max:      -10.0740901835   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1740136746   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9000765089
 Fermi energy:        -9.9975691498

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1740      0.00000
      3       0.2059      0.00000
      4       0.9306      0.00000
      5       0.9392      0.00000
      6       1.3416      0.00000
      7       1.3602      0.00000
      8       1.3951      0.00000
      9       1.8569      0.00000
     10       2.2616      0.00000
     11       2.2704      0.00000
     12       2.6856      0.00000
     13       2.7062      0.00000
     14       2.7399      0.00000
     15       2.8293      0.00000
     16       2.8590      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.005  -0.001
 -4.033  -6.864  -0.010   0.010  -0.003
 -0.005  -0.010  -0.333  -0.008   0.002
  0.005   0.010  -0.008  -0.333  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.222  -0.226   0.061
 -0.406   0.059  -0.032   0.033  -0.009
  0.222  -0.032   0.018  -0.018   0.005
 -0.226   0.033  -0.018   0.018  -0.005
  0.061  -0.009   0.005  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1280: real time      0.1280
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0163: real time      0.0164
    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      -2.09346     5.82182     6.11931     2.32637    -8.65130    -2.36647
  Hartree     8.13838     9.18994     9.22947     0.30321    -1.12751    -0.30843
  E(xc)      -5.83895    -5.74028    -5.73658     0.02917    -0.10849    -0.02967
  Local     -15.40921   -21.45940   -21.68682    -1.76735     6.57228     1.79781
  n-local    -5.10383    -5.45326    -5.46640    -0.10333     0.38425     0.10511
  augment     0.25749     0.23484     0.23399    -0.00668     0.02486     0.00680
  Kinetic    19.97181    16.80983    16.69093    -0.93475     3.47628     0.95087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06801    -0.58679    -0.60634    -0.15337     0.57037     0.15601
  in kB      -0.10897    -0.94014    -0.97146    -0.24572     0.91383     0.24996
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.106      -0.901      -0.926      -0.235       0.956       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
 -----------------------------------------------------------------------------------------------
   0.367E+01 0.134E+02 -.137E+02   -.423E+01 -.155E+02 0.157E+02   0.833E+00 0.304E+01 -.310E+01   -.775E-05 -.214E-04 0.435E-04
   -.367E+01 -.134E+02 0.137E+02   0.423E+01 0.155E+02 -.157E+02   -.833E+00 -.304E+01 0.310E+01   -.129E-04 -.539E-04 0.367E-04
 -----------------------------------------------------------------------------------------------
   0.295E-04 0.110E-03 -.111E-03   0.000E+00 0.000E+00 0.000E+00   0.244E-05 0.978E-05 -.946E-05   -.206E-04 -.753E-04 0.803E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92467      4.72460      5.28015         0.277968      1.015499     -1.032957
      5.07533      5.27540      4.71985        -0.277957     -1.015454      1.032917
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000045     -0.000040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353340 eV

  energy  without entropy=       -6.73353340  energy(sigma->0) =       -6.73353340
 d Force = 0.5927146E-06[-0.242E-03, 0.243E-03]  d Energy =-0.2356029E-05 0.295E-05
 d Force =-0.5153689E-06[ 0.370E-02,-0.370E-02]  d Ewald  =-0.5149765E-06-0.392E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.027369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.60 K)
  nose potential ES     =        -0.003060
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.006
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.1392: real time      2.1412


--------------------------------------- Ionic step      121  -------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0781
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0502: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1088: real time      0.1088
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4231: real time      0.4231

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2211257E-05  (-0.8786207E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.87153E-05    rms(broyden)= 0.84226E-05
  rms(prec ) = 0.24280E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767948
  -Hartree energ DENC   =       -26.55777559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633272
  PAW double counting   =        20.28249756      -20.32748378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847216
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353534 eV

  energy without entropy =       -6.73353534  energy(sigma->0) =       -6.73353534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3539099E-06  (-0.1495497E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767948
  -Hartree energ DENC   =       -26.55777675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633108
  PAW double counting   =        20.28244770      -20.32743375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846988
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353569 eV

  energy without entropy =       -6.73353569  energy(sigma->0) =       -6.73353569


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4050     alpha+bet : -0.0552

 val. band max:      -10.0742349388   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1820476454   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8921872934
 Fermi energy:        -9.9977264680

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1820      0.00000
      3       0.2071      0.00000
      4       0.9290      0.00000
      5       0.9370      0.00000
      6       1.3337      0.00000
      7       1.3571      0.00000
      8       1.3671      0.00000
      9       1.8320      0.00000
     10       2.2307      0.00000
     11       2.2435      0.00000
     12       2.6785      0.00000
     13       2.6983      0.00000
     14       2.7311      0.00000
     15       2.8257      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
 -2.341  -4.033  -0.005   0.005  -0.001
 -4.033  -6.864  -0.010   0.011  -0.003
 -0.005  -0.010  -0.334  -0.008   0.002
  0.005   0.011  -0.008  -0.333  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.217  -0.230   0.059
 -0.406   0.059  -0.032   0.034  -0.009
  0.217  -0.032   0.017  -0.018   0.005
 -0.230   0.034  -0.018   0.019  -0.005
  0.059  -0.009   0.005  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1271: real time      0.1271
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0193
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1224: real time      0.1224
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.11900     5.48043     6.48624     2.23354    -8.65083    -2.36633
  Hartree     8.13502     9.14463     9.27825     0.29111    -1.12746    -0.30841
  E(xc)      -5.83925    -5.74452    -5.73199     0.02801    -0.10848    -0.02967
  Local     -15.38972   -21.19852   -21.96732    -1.69683     6.57194     1.79771
  n-local    -5.10271    -5.43821    -5.48261    -0.09921     0.38423     0.10511
  augment     0.25758     0.23583     0.23295    -0.00641     0.02486     0.00680
  Kinetic    19.98210    16.94624    16.54447    -0.89746     3.47610     0.95081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06624    -0.56437    -0.63026    -0.14725     0.57036     0.15602
  in kB      -0.10612    -0.90422    -1.00979    -0.23592     0.91382     0.24997
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.103      -0.863      -0.966      -0.225       0.956       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
 -----------------------------------------------------------------------------------------------
   0.360E+01 0.132E+02 -.139E+02   -.414E+01 -.151E+02 0.160E+02   0.816E+00 0.298E+01 -.316E+01   0.117E-05 0.104E-05 -.635E-05
   -.360E+01 -.132E+02 0.139E+02   0.414E+01 0.151E+02 -.160E+02   -.816E+00 -.298E+01 0.316E+01   0.184E-05 0.929E-05 -.251E-05
 -----------------------------------------------------------------------------------------------
   -.436E-05 -.151E-04 0.120E-04   0.000E+00 0.000E+00 0.000E+00   -.717E-06 -.192E-05 0.155E-06   0.301E-05 0.103E-04 -.886E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92619      4.73015      5.28589         0.272353      0.995052     -1.054118
      5.07381      5.26985      4.71411        -0.272355     -0.995058      1.054121
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000007      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353569 eV

  energy  without entropy=       -6.73353569  energy(sigma->0) =       -6.73353569
 d Force = 0.1389118E-05[-0.242E-03, 0.245E-03]  d Energy = 0.2286860E-05-0.898E-06
 d Force =-0.1225377E-05[ 0.371E-02,-0.371E-02]  d Ewald  =-0.1225127E-05-0.250E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1544: real time      0.1547


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733536  see above
  kinetic energy EKIN   =         0.027450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.54 K)
  nose potential ES     =        -0.003135
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0789: real time      0.0789
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3261: real time      1.3279


--------------------------------------- Ionic step      122  -------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0510: real time      0.0510
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1097
    MIXING:  cpu time      0.1222: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4252: real time      0.4254

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1545384E-05  (-0.1220723E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.22132E-04    rms(broyden)= 0.21986E-04
  rms(prec ) = 0.48273E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768142
  -Hartree energ DENC   =       -26.55762940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632150
  PAW double counting   =        20.28161765      -20.32660352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353379 eV

  energy without entropy =       -6.73353379  energy(sigma->0) =       -6.73353379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8350277E-06  (-0.2276870E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768142
  -Hartree energ DENC   =       -26.55768719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632707
  PAW double counting   =        20.28170837      -20.32669443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855631
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353463 eV

  energy without entropy =       -6.73353463  energy(sigma->0) =       -6.73353463


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4099     alpha+bet : -0.0552

 val. band max:      -10.0742781531   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1864251630   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8878529902
 Fermi energy:        -9.9977917884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1864      0.00000
      3       0.2076      0.00000
      4       0.9278      0.00000
      5       0.9370      0.00000
      6       1.3237      0.00000
      7       1.3529      0.00000
      8       1.3633      0.00000
      9       1.8223      0.00000
     10       2.2250      0.00000
     11       2.2357      0.00000
     12       2.6770      0.00000
     13       2.6969      0.00000
     14       2.7300      0.00000
     15       2.8160      0.00000
     16       2.8530      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.005  -0.001
 -4.033  -6.864  -0.010   0.011  -0.003
 -0.005  -0.010  -0.334  -0.008   0.002
  0.005   0.011  -0.008  -0.332  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.213  -0.235   0.058
 -0.406   0.059  -0.031   0.034  -0.008
  0.213  -0.031   0.016  -0.018   0.004
 -0.235   0.034  -0.018   0.020  -0.005
  0.058  -0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1338
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1131
    FORHAR:  cpu time      0.0168: real time      0.0168
    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      -2.14456     5.13894     6.85330     2.14067    -8.63603    -2.36226
  Hartree     8.13164     9.09928     9.32703     0.27901    -1.12553    -0.30788
  E(xc)      -5.83957    -5.74878    -5.72740     0.02684    -0.10830    -0.02962
  Local     -15.37019   -20.93751   -22.24791    -1.62628     6.56071     1.79462
  n-local    -5.10159    -5.42314    -5.49883    -0.09509     0.38357     0.10493
  augment     0.25765     0.23683     0.23192    -0.00614     0.02482     0.00679
  Kinetic    19.99234    17.08269    16.39787    -0.86014     3.47016     0.94918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06452    -0.54195    -0.65428    -0.14113     0.56940     0.15575
  in kB      -0.10337    -0.86829    -1.04827    -0.22612     0.91228     0.24953
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.100      -0.826      -1.006      -0.214       0.955       0.261

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.352E+01 0.129E+02 -.142E+02   -.406E+01 -.148E+02 0.164E+02   0.799E+00 0.292E+01 -.322E+01   -.133E-04 -.540E-04 0.349E-04
   -.352E+01 -.129E+02 0.142E+02   0.406E+01 0.148E+02 -.164E+02   -.799E+00 -.292E+01 0.322E+01   -.793E-05 -.247E-04 0.366E-04
 -----------------------------------------------------------------------------------------------
   0.284E-04 0.103E-03 -.100E-03   0.000E+00 0.000E+00 0.000E+00   0.322E-05 0.115E-04 -.794E-05   -.212E-04 -.787E-04 0.715E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92774      4.73582      5.29153         0.266608      0.974165     -1.074930
      5.07226      5.26418      4.70847        -0.266597     -0.974130      1.074894
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000036     -0.000037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353463 eV

  energy  without entropy=       -6.73353463  energy(sigma->0) =       -6.73353463
 d Force = 0.1527974E-05[-0.243E-03, 0.246E-03]  d Energy =-0.1064266E-05 0.259E-05
 d Force =-0.1935825E-05[ 0.372E-02,-0.372E-02]  d Ewald  =-0.1935722E-05-0.103E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.027503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.16 K)
  nose potential ES     =        -0.003184
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3308: real time      1.3324


--------------------------------------- Ionic step      123  -------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1067: real time      0.1067
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4183: real time      0.4184

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2278218E-05  (-0.1242091E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.33691E-04    rms(broyden)= 0.33613E-04
  rms(prec ) = 0.53795E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768406
  -Hartree energ DENC   =       -26.55778022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633716
  PAW double counting   =        20.28102588      -20.32601236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14847702
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353607 eV

  energy without entropy =       -6.73353607  energy(sigma->0) =       -6.73353607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0662: real time      0.0664
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6314004E-06  (-0.5348188E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768406
  -Hartree energ DENC   =       -26.55771737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632540
  PAW double counting   =        20.28082679      -20.32581280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852921
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353670 eV

  energy without entropy =       -6.73353670  energy(sigma->0) =       -6.73353670


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3368
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4070     alpha+bet : -0.0552

 val. band max:      -10.0742646033   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1841023920   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8901622114
 Fermi energy:        -9.9977569167

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1841      0.00000
      3       0.2073      0.00000
      4       0.9281      0.00000
      5       0.9376      0.00000
      6       1.3275      0.00000
      7       1.3563      0.00000
      8       1.3661      0.00000
      9       1.8257      0.00000
     10       2.2316      0.00000
     11       2.2410      0.00000
     12       2.6781      0.00000
     13       2.6974      0.00000
     14       2.7319      0.00000
     15       2.8189      0.00000
     16       2.8566      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.006  -0.001
 -4.033  -6.864  -0.010   0.011  -0.003
 -0.005  -0.010  -0.334  -0.008   0.002
  0.006   0.011  -0.008  -0.332  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.208  -0.239   0.057
 -0.406   0.059  -0.030   0.035  -0.008
  0.208  -0.030   0.016  -0.018   0.004
 -0.239   0.035  -0.018   0.021  -0.005
  0.057  -0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1258: real time      0.1258
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1139: real time      0.1140
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1230: real time      0.1230
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17007     4.79808     7.21968     2.04796    -8.60689    -2.35426
  Hartree     8.12825     9.05399     9.37570     0.26692    -1.12173    -0.30684
  E(xc)      -5.83988    -5.75302    -5.72284     0.02568    -0.10793    -0.02952
  Local     -15.35068   -20.67696   -22.52796    -1.55585     6.53857     1.78853
  n-local    -5.10045    -5.40809    -5.51501    -0.09097     0.38228     0.10457
  augment     0.25773     0.23782     0.23089    -0.00589     0.02472     0.00676
  Kinetic    20.00252    17.21884    16.25150    -0.82289     3.45846     0.94597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06285    -0.51960    -0.67829    -0.13503     0.56747     0.15521
  in kB      -0.10070    -0.83249    -1.08675    -0.21634     0.90919     0.24867
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.097      -0.788      -1.046      -0.204       0.952       0.260

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.345E+01 0.126E+02 -.145E+02   -.397E+01 -.145E+02 0.167E+02   0.782E+00 0.286E+01 -.328E+01   0.131E-04 0.427E-04 -.577E-04
   -.345E+01 -.126E+02 0.145E+02   0.397E+01 0.145E+02 -.167E+02   -.782E+00 -.286E+01 0.328E+01   0.181E-04 0.698E-04 -.612E-04
 -----------------------------------------------------------------------------------------------
   -.413E-04 -.150E-03 0.162E-03   0.000E+00 0.000E+00 0.000E+00   -.425E-05 -.148E-04 0.133E-04   0.313E-04 0.113E-03 -.119E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92932      4.74160      5.29705         0.260721      0.952737     -1.095238
      5.07068      5.25840      4.70295        -0.260736     -0.952789      1.095294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000014     -0.000052      0.000056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353670 eV

  energy  without entropy=       -6.73353670  energy(sigma->0) =       -6.73353670
 d Force = 0.9343345E-06[-0.244E-03, 0.246E-03]  d Energy = 0.2074590E-05-0.114E-05
 d Force =-0.2640500E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.2640542E-05 0.424E-10
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.027527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.44 K)
  nose potential ES     =        -0.003205
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 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=-1.001
    WAVPRE:  cpu time      0.0737: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3186: real time      1.3206


--------------------------------------- Ionic step      124  -------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0775
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      0.4354: real time      0.4355

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3211700E-05  (-0.1276262E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.27068E-04    rms(broyden)= 0.26966E-04
  rms(prec ) = 0.36687E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768740
  -Hartree energ DENC   =       -26.55779423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632353
  PAW double counting   =        20.27944206      -20.32442774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353928 eV

  energy without entropy =       -6.73353928  energy(sigma->0) =       -6.73353928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    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      0.1653: real time      0.1654

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1356488E-06  (-0.2506379E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768740
  -Hartree energ DENC   =       -26.55784644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633079
  PAW double counting   =        20.27951305      -20.32449899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841166
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353942 eV

  energy without entropy =       -6.73353942  energy(sigma->0) =       -6.73353942


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3943     alpha+bet : -0.0552

 val. band max:      -10.0742058313   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1737206214   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9004852099
 Fermi energy:        -9.9976240101

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1737      0.00000
      3       0.2070      0.00000
      4       0.9312      0.00000
      5       0.9403      0.00000
      6       1.3438      0.00000
      7       1.3670      0.00000
      8       1.3821      0.00000
      9       1.8435      0.00000
     10       2.2534      0.00000
     11       2.2623      0.00000
     12       2.6834      0.00000
     13       2.7019      0.00000
     14       2.7390      0.00000
     15       2.8336      0.00000
     16       2.8692      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.006  -0.001
 -4.033  -6.864  -0.009   0.011  -0.003
 -0.005  -0.009  -0.334  -0.008   0.002
  0.006   0.011  -0.008  -0.332  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.203  -0.244   0.056
 -0.406   0.059  -0.030   0.035  -0.008
  0.203  -0.030   0.015  -0.018   0.004
 -0.244   0.035  -0.018   0.021  -0.005
  0.056  -0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1313: real time      0.1314
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1126
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.19549     4.45860     7.58458     1.95561    -8.56346    -2.34233
  Hartree     8.12485     9.00887     9.42416     0.25489    -1.11607    -0.30529
  E(xc)      -5.84021    -5.75726    -5.71830     0.02452    -0.10739    -0.02937
  Local     -15.33123   -20.41745   -22.80686    -1.48570     6.50557     1.77947
  n-local    -5.09932    -5.39310    -5.53112    -0.08687     0.38035     0.10404
  augment     0.25781     0.23882     0.22987    -0.00562     0.02460     0.00672
  Kinetic    20.01265    17.35444    16.10569    -0.78578     3.44100     0.94117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06119    -0.49734    -0.70223    -0.12893     0.56461     0.15442
  in kB      -0.09805    -0.79683    -1.12510    -0.20657     0.90460     0.24740
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.095      -0.751      -1.086      -0.194       0.947       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
 -----------------------------------------------------------------------------------------------
   0.337E+01 0.123E+02 -.147E+02   -.388E+01 -.142E+02 0.170E+02   0.764E+00 0.279E+01 -.334E+01   -.133E-04 -.503E-04 0.493E-04
   -.337E+01 -.123E+02 0.147E+02   0.388E+01 0.142E+02 -.170E+02   -.764E+00 -.279E+01 0.334E+01   -.123E-04 -.424E-04 0.487E-04
 -----------------------------------------------------------------------------------------------
   0.333E-04 0.120E-03 -.142E-03   0.000E+00 0.000E+00 0.000E+00   0.327E-05 0.113E-04 -.130E-04   -.256E-04 -.927E-04 0.980E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93093      4.74749      5.30244         0.254773      0.931029     -1.115210
      5.06907      5.25251      4.69756        -0.254762     -0.930991      1.115153
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000038     -0.000057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353942 eV

  energy  without entropy=       -6.73353942  energy(sigma->0) =       -6.73353942
 d Force = 0.1549755E-06[-0.245E-03, 0.245E-03]  d Energy = 0.2715948E-05-0.256E-05
 d Force =-0.3333257E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.3343353E-05 0.101E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: 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  =        -6.733539  see above
  kinetic energy EKIN   =         0.027521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.36 K)
  nose potential ES     =        -0.003199
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.000
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3424: real time      1.3443


--------------------------------------- Ionic step      125  -------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    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
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.1208: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      0.4215: real time      0.4217

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3022662E-06  (-0.1428465E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.14397E-04    rms(broyden)= 0.14192E-04
  rms(prec ) = 0.28427E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769141
  -Hartree energ DENC   =       -26.55804485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634254
  PAW double counting   =        20.27797181      -20.32295774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14822858
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353898 eV

  energy without entropy =       -6.73353898  energy(sigma->0) =       -6.73353898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1397846E-06  (-0.1260538E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769141
  -Hartree energ DENC   =       -26.55802910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634180
  PAW double counting   =        20.27799800      -20.32298394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14824371
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353912 eV

  energy without entropy =       -6.73353912  energy(sigma->0) =       -6.73353912


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.0741218569   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670690914   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9070527655
 Fermi energy:        -9.9975562335

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1671      0.00000
      3       0.2065      0.00000
      4       0.9333      0.00000
      5       0.9421      0.00000
      6       1.3529      0.00000
      7       1.3691      0.00000
      8       1.3989      0.00000
      9       1.8668      0.00000
     10       2.2697      0.00000
     11       2.2788      0.00000
     12       2.6906      0.00000
     13       2.7087      0.00000
     14       2.7448      0.00000
     15       2.8445      0.00000
     16       2.8665      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.005   0.006  -0.001
 -4.033  -6.864  -0.009   0.012  -0.003
 -0.005  -0.009  -0.335  -0.008   0.002
  0.006   0.012  -0.008  -0.331  -0.002
 -0.001  -0.003   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.199  -0.248   0.054
 -0.406   0.059  -0.029   0.036  -0.008
  0.199  -0.029   0.014  -0.018   0.004
 -0.248   0.036  -0.018   0.022  -0.005
  0.054  -0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1283: real time      0.1283
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0167: real time      0.0168
    MIXING:  cpu time      0.1231: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.22075     4.12125     7.94719     1.86385    -8.50585    -2.32652
  Hartree     8.12148     8.96403     9.47232     0.24293    -1.10856    -0.30322
  E(xc)      -5.84054    -5.76148    -5.71379     0.02337    -0.10666    -0.02917
  Local     -15.31190   -20.15956   -23.08401    -1.41598     6.46179     1.76745
  n-local    -5.09819    -5.37820    -5.54712    -0.08279     0.37779     0.10334
  augment     0.25789     0.23979     0.22886    -0.00535     0.02444     0.00668
  Kinetic    20.02269    17.48917    15.96076    -0.74890     3.41785     0.93482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05958    -0.47526    -0.72604    -0.12287     0.56080     0.15337
  in kB      -0.09546    -0.76145    -1.16324    -0.19687     0.89850     0.24573
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.092      -0.714      -1.126      -0.184       0.940       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
 -----------------------------------------------------------------------------------------------
   0.329E+01 0.120E+02 -.150E+02   -.378E+01 -.138E+02 0.173E+02   0.746E+00 0.273E+01 -.340E+01   0.878E-05 0.343E-04 -.347E-04
   -.329E+01 -.120E+02 0.150E+02   0.378E+01 0.138E+02 -.173E+02   -.746E+00 -.273E+01 0.340E+01   0.342E-05 0.105E-04 -.242E-04
 -----------------------------------------------------------------------------------------------
   -.160E-04 -.588E-04 0.783E-04   0.000E+00 0.000E+00 0.000E+00   -.135E-05 -.512E-05 0.876E-05   0.122E-04 0.448E-04 -.589E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93258      4.75349      5.30771         0.248707      0.908861     -1.134574
      5.06742      5.24651      4.69229        -0.248712     -0.908880      1.134602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000019      0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353912 eV

  energy  without entropy=       -6.73353912  energy(sigma->0) =       -6.73353912
 d Force =-0.3255502E-06[-0.245E-03, 0.245E-03]  d Energy =-0.2981304E-06-0.274E-07
 d Force =-0.4007868E-05[ 0.372E-02,-0.373E-02]  d Ewald  =-0.4008198E-05 0.330E-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  =        -6.733539  see above
  kinetic energy EKIN   =         0.027485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.95 K)
  nose potential ES     =        -0.003166
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 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      0.0784: real time      0.0784
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0110: real time      0.0111
     LOOP+:  cpu time      1.3302: real time      1.3320


--------------------------------------- Ionic step      126  -------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1085
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4251: real time      0.4252

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2581695E-05  (-0.1285157E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.15215E-04    rms(broyden)= 0.15032E-04
  rms(prec ) = 0.45617E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769607
  -Hartree energ DENC   =       -26.55807703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634062
  PAW double counting   =        20.27636831      -20.32135383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14819696
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353640 eV

  energy without entropy =       -6.73353640  energy(sigma->0) =       -6.73353640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1657: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4160231E-06  (-0.6331380E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769607
  -Hartree energ DENC   =       -26.55805546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633975
  PAW double counting   =        20.27638831      -20.32137390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14821801
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353681 eV

  energy without entropy =       -6.73353681  energy(sigma->0) =       -6.73353681


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3905     alpha+bet : -0.0552

 val. band max:      -10.0741090036   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1728161273   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9012928763
 Fermi energy:        -9.9975814904

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1728      0.00000
      3       0.2059      0.00000
      4       0.9309      0.00000
      5       0.9397      0.00000
      6       1.3431      0.00000
      7       1.3623      0.00000
      8       1.3958      0.00000
      9       1.8616      0.00000
     10       2.2611      0.00000
     11       2.2723      0.00000
     12       2.6879      0.00000
     13       2.7059      0.00000
     14       2.7409      0.00000
     15       2.8320      0.00000
     16       2.8601      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.009   0.012  -0.002
 -0.004  -0.009  -0.335  -0.008   0.002
  0.006   0.012  -0.008  -0.331  -0.002
 -0.001  -0.002   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.194  -0.252   0.053
 -0.406   0.059  -0.028   0.037  -0.008
  0.194  -0.028   0.013  -0.018   0.004
 -0.252   0.037  -0.018   0.023  -0.005
  0.053  -0.008   0.004  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1319: real time      0.1320
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.24580     3.78677     8.30673     1.77285    -8.43420    -2.30685
  Hartree     8.11815     8.91958     9.52009     0.23107    -1.09922    -0.30066
  E(xc)      -5.84085    -5.76565    -5.70930     0.02223    -0.10576    -0.02893
  Local     -15.29275   -19.90389   -23.35884    -1.34685     6.40736     1.75251
  n-local    -5.09708    -5.36343    -5.56300    -0.07875     0.37461     0.10246
  augment     0.25797     0.24072     0.22784    -0.00509     0.02423     0.00663
  Kinetic    20.03270    17.62280    15.81712    -0.71234     3.38906     0.92692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05792    -0.45336    -0.74962    -0.11687     0.55608     0.15208
  in kB      -0.09280    -0.72636    -1.20102    -0.18725     0.89094     0.24366
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.089      -0.677      -1.166      -0.174       0.932       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
 -----------------------------------------------------------------------------------------------
   0.321E+01 0.117E+02 -.153E+02   -.369E+01 -.135E+02 0.176E+02   0.727E+00 0.266E+01 -.346E+01   -.500E-05 -.132E-04 0.408E-04
   -.321E+01 -.117E+02 0.153E+02   0.369E+01 0.135E+02 -.176E+02   -.727E+00 -.266E+01 0.346E+01   -.687E-05 -.303E-04 0.280E-04
 -----------------------------------------------------------------------------------------------
   0.158E-04 0.602E-04 -.885E-04   0.000E+00 0.000E+00 0.000E+00   0.118E-05 0.511E-05 -.100E-04   -.119E-04 -.435E-04 0.688E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93424      4.75958      5.31285         0.242559      0.886415     -1.153561
      5.06576      5.24042      4.68715        -0.242553     -0.886394      1.153531
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000022     -0.000030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353681 eV

  energy  without entropy=       -6.73353681  energy(sigma->0) =       -6.73353681
 d Force =-0.6863013E-06[-0.245E-03, 0.244E-03]  d Energy =-0.2305456E-05 0.162E-05
 d Force =-0.4658331E-05[ 0.371E-02,-0.372E-02]  d Ewald  =-0.4658800E-05 0.469E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.027420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.19 K)
  nose potential ES     =        -0.003105
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.996
    WAVPRE:  cpu time      0.0786: real time      0.0786
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3334: real time      1.3352


--------------------------------------- Ionic step      127  -------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0772
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1201
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4290: real time      0.4290

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1002411E-05  (-0.9640615E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.53924E-04    rms(broyden)= 0.53874E-04
  rms(prec ) = 0.69218E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770135
  -Hartree energ DENC   =       -26.55791277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634230
  PAW double counting   =        20.27516851      -20.32015517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14836805
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353740 eV

  energy without entropy =       -6.73353740  energy(sigma->0) =       -6.73353740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0581: real time      0.0581
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1809

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6495158E-07  (-0.1202558E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770135
  -Hartree energ DENC   =       -26.55786490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633469
  PAW double counting   =        20.27505149      -20.32003772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353747 eV

  energy without entropy =       -6.73353747  energy(sigma->0) =       -6.73353747


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4023     alpha+bet : -0.0552

 val. band max:      -10.0742043996   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1797592125   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8944451870
 Fermi energy:        -9.9977337439

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1798      0.00000
      3       0.2066      0.00000
      4       0.9289      0.00000
      5       0.9360      0.00000
      6       1.3468      0.00000
      7       1.3543      0.00000
      8       1.3685      0.00000
      9       1.8382      0.00000
     10       2.2399      0.00000
     11       2.2496      0.00000
     12       2.6794      0.00000
     13       2.6969      0.00000
     14       2.7312      0.00000
     15       2.8346      0.00000
     16       2.8504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.009   0.012  -0.002
 -0.004  -0.009  -0.335  -0.007   0.002
  0.006   0.012  -0.007  -0.331  -0.002
 -0.001  -0.002   0.002  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.189  -0.256   0.052
 -0.406   0.059  -0.027   0.037  -0.008
  0.189  -0.027   0.013  -0.017   0.003
 -0.256   0.037  -0.017   0.024  -0.005
  0.052  -0.008   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1310: real time      0.1310
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1134: real time      0.1135
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.27058     3.45587     8.66241     1.68282    -8.34872    -2.28339
  Hartree     8.11487     8.87565     9.56736     0.21933    -1.08808    -0.29760
  E(xc)      -5.84115    -5.76977    -5.70486     0.02110    -0.10469    -0.02863
  Local     -15.27382   -19.65100   -23.63073    -1.27846     6.34243     1.73469
  n-local    -5.09599    -5.34883    -5.57871    -0.07475     0.37082     0.10142
  augment     0.25803     0.24163     0.22680    -0.00483     0.02398     0.00656
  Kinetic    20.04264    17.75501    15.67509    -0.67617     3.35471     0.91749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05626    -0.43169    -0.77291    -0.11094     0.55044     0.15054
  in kB      -0.09014    -0.69165    -1.23834    -0.17774     0.88191     0.24119
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.086      -0.641      -1.205      -0.164       0.923       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
 -----------------------------------------------------------------------------------------------
   0.312E+01 0.114E+02 -.155E+02   -.360E+01 -.131E+02 0.178E+02   0.708E+00 0.259E+01 -.351E+01   0.234E-04 0.859E-04 -.122E-03
   -.312E+01 -.114E+02 0.155E+02   0.360E+01 0.131E+02 -.178E+02   -.708E+00 -.259E+01 0.351E+01   0.204E-04 0.753E-04 -.109E-03
 -----------------------------------------------------------------------------------------------
   -.642E-04 -.227E-03 0.305E-03   0.000E+00 0.000E+00 0.000E+00   -.647E-05 -.213E-04 0.267E-04   0.438E-04 0.161E-03 -.231E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93594      4.76576      5.31785         0.236301      0.863565     -1.171980
      5.06406      5.23424      4.68215        -0.236327     -0.863652      1.172081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000027     -0.000087      0.000101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353747 eV

  energy  without entropy=       -6.73353747  energy(sigma->0) =       -6.73353747
 d Force =-0.1189950E-05[-0.245E-03, 0.243E-03]  d Energy = 0.6513396E-06-0.184E-05
 d Force =-0.5279209E-05[ 0.370E-02,-0.371E-02]  d Ewald  =-0.5279811E-05 0.603E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.027328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.12 K)
  nose potential ES     =        -0.003019
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0755: real time      0.0755
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3498: real time      1.3515


--------------------------------------- Ionic step      128  -------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1163: real time      0.1164
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      0.4305: real time      0.4306

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6668127E-05  (-0.9604116E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.58758E-04    rms(broyden)= 0.58706E-04
  rms(prec ) = 0.84544E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770721
  -Hartree energ DENC   =       -26.55755021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631347
  PAW double counting   =        20.27341957      -20.31840509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14870212
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353073 eV

  energy without entropy =       -6.73353073  energy(sigma->0) =       -6.73353073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0654: 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      0.1645: real time      0.1646

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8023540E-06  (-0.3522846E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770721
  -Hartree energ DENC   =       -26.55763666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632248
  PAW double counting   =        20.27352318      -20.31850905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862512
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353154 eV

  energy without entropy =       -6.73353154  energy(sigma->0) =       -6.73353154


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3371
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4119     alpha+bet : -0.0552

 val. band max:      -10.0743125617   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1875159319   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8867966298
 Fermi energy:        -9.9978183495

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1875      0.00000
      3       0.2083      0.00000
      4       0.9273      0.00000
      5       0.9352      0.00000
      6       1.3170      0.00000
      7       1.3557      0.00000
      8       1.3625      0.00000
      9       1.8157      0.00000
     10       2.2254      0.00000
     11       2.2325      0.00000
     12       2.6773      0.00000
     13       2.6937      0.00000
     14       2.7284      0.00000
     15       2.8138      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
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.009   0.012  -0.002
 -0.004  -0.009  -0.336  -0.007   0.001
  0.006   0.012  -0.007  -0.330  -0.002
 -0.001  -0.002   0.001  -0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.184  -0.260   0.050
 -0.406   0.059  -0.027   0.038  -0.007
  0.184  -0.027   0.012  -0.017   0.003
 -0.260   0.038  -0.017   0.024  -0.005
  0.050  -0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1309: real time      0.1309
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1133
    FORHAR:  cpu time      0.0167: real time      0.0167
    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      -2.29505     3.12925     9.01350     1.59396    -8.24966    -2.25620
  Hartree     8.11165     8.83230     9.61403     0.20775    -1.07518    -0.29406
  E(xc)      -5.84144    -5.77382    -5.70047     0.01999    -0.10345    -0.02829
  Local     -15.25515   -19.40138   -23.89915    -1.21095     6.26720     1.71404
  n-local    -5.09492    -5.33443    -5.59424    -0.07080     0.36642     0.10022
  augment     0.25810     0.24255     0.22577    -0.00458     0.02370     0.00648
  Kinetic    20.05250    17.88554    15.53493    -0.64046     3.31493     0.90657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05455    -0.41025    -0.79587    -0.10509     0.54395     0.14875
  in kB      -0.08741    -0.65729    -1.27512    -0.16837     0.87151     0.23833
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.083      -0.605      -1.244      -0.154       0.912       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
 -----------------------------------------------------------------------------------------------
   0.304E+01 0.111E+02 -.157E+02   -.350E+01 -.128E+02 0.181E+02   0.689E+00 0.252E+01 -.357E+01   -.308E-04 -.115E-03 0.142E-03
   -.304E+01 -.111E+02 0.157E+02   0.350E+01 0.128E+02 -.181E+02   -.689E+00 -.252E+01 0.357E+01   -.236E-04 -.803E-04 0.123E-03
 -----------------------------------------------------------------------------------------------
   0.696E-04 0.255E-03 -.359E-03   0.000E+00 0.000E+00 0.000E+00   0.648E-05 0.237E-04 -.333E-04   -.544E-04 -.195E-03 0.265E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93765      4.77202      5.32270         0.230000      0.840569     -1.190104
      5.06235      5.22798      4.67730        -0.229978     -0.840485      1.189977
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000084     -0.000127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353154 eV

  energy  without entropy=       -6.73353154  energy(sigma->0) =       -6.73353154
 d Force =-0.1839090E-05[-0.245E-03, 0.241E-03]  d Energy =-0.5930725E-05 0.409E-05
 d Force =-0.5865370E-05[ 0.369E-02,-0.370E-02]  d Ewald  =-0.5866096E-05 0.726E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.027209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.75 K)
  nose potential ES     =        -0.002908
  nose kinetic   EPS    =         0.000018
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.994
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0083: real time      0.0083
     LOOP+:  cpu time      1.3359: real time      1.3374


--------------------------------------- Ionic step      129  -------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    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      0.1104: real time      0.1104
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4175: real time      0.4176

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4769618E-05  (-0.1026225E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.61110E-04    rms(broyden)= 0.61049E-04
  rms(prec ) = 0.94756E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771363
  -Hartree energ DENC   =       -26.55765177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633496
  PAW double counting   =        20.27240045      -20.31738716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862250
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352596 eV

  energy without entropy =       -6.73352596  energy(sigma->0) =       -6.73352596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0665: real time      0.0667
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1159: real time      0.1160
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4191: real time      0.4195

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1185494E-05  (-0.4058876E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.34155E-04    rms(broyden)= 0.34151E-04
  rms(prec ) = 0.63832E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1090
  2.1090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771363
  -Hartree energ DENC   =       -26.55764106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632896
  PAW double counting   =        20.27230446      -20.31729078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352715 eV

  energy without entropy =       -6.73352715  energy(sigma->0) =       -6.73352715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1150: real time      0.1150
    MIXING:  cpu time      0.1223: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4039: real time      0.4041

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2256425E-05  (-0.2948553E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.11918E-04    rms(broyden)= 0.11916E-04
  rms(prec ) = 0.38343E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4239
  1.1688  1.6790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771363
  -Hartree energ DENC   =       -26.55769255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632768
  PAW double counting   =        20.27222807      -20.31721418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857849
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352941 eV

  energy without entropy =       -6.73352941  energy(sigma->0) =       -6.73352941


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0660: 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      0.1146: real time      0.1146
    MIXING:  cpu time      0.1238: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time      0.4102: real time      0.4103

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1002829E-05  (-0.4985878E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.72406E-05    rms(broyden)= 0.72405E-05
  rms(prec ) = 0.30926E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7737
  5.4629  1.1853  1.6728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771363
  -Hartree energ DENC   =       -26.55773285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632949
  PAW double counting   =        20.27221935      -20.31720550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854095
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353041 eV

  energy without entropy =       -6.73353041  energy(sigma->0) =       -6.73353041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    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      0.1118: real time      0.1118
    MIXING:  cpu time      0.1259: real time      0.1259
    --------------------------------------------
      LOOP:  cpu time      0.4032: real time      0.4032

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3548168E-05  (-0.1102755E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.16769E-05    rms(broyden)= 0.16767E-05
  rms(prec ) = 0.23013E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9262
  7.8176  1.4611  1.4611  0.9650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771363
  -Hartree energ DENC   =       -26.55788511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633212
  PAW double counting   =        20.27209600      -20.31708195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839507
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353396 eV

  energy without entropy =       -6.73353396  energy(sigma->0) =       -6.73353396


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1730

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1260110E-07  (-0.1794120E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771363
  -Hartree energ DENC   =       -26.55788474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633190
  PAW double counting   =        20.27209654      -20.31708247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839525
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353397 eV

  energy without entropy =       -6.73353397  energy(sigma->0) =       -6.73353397


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3831     alpha+bet : -0.0552

 val. band max:      -10.0741976271   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1650531804   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9091444468
 Fermi energy:        -9.9975843627

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1651      0.00000
      3       0.2074      0.00000
      4       0.9340      0.00000
      5       0.9411      0.00000
      6       1.3573      0.00000
      7       1.3743      0.00000
      8       1.3995      0.00000
      9       1.8632      0.00000
     10       2.2715      0.00000
     11       2.2797      0.00000
     12       2.6896      0.00000
     13       2.7062      0.00000
     14       2.7425      0.00000
     15       2.8518      0.00000
     16       2.8745      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.008   0.012  -0.002
 -0.004  -0.008  -0.336  -0.007   0.001
  0.006   0.012  -0.007  -0.330  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.179  -0.264   0.049
 -0.406   0.059  -0.026   0.038  -0.007
  0.179  -0.026   0.011  -0.017   0.003
 -0.264   0.038  -0.017   0.025  -0.005
  0.049  -0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1261: real time      0.1261
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1261: real time      0.1261
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31915     2.80757     9.35929     1.50643    -8.13733    -2.22537
  Hartree     8.10842     8.78952     9.65994     0.19634    -1.06053    -0.29004
  E(xc)      -5.84175    -5.77785    -5.69617     0.01889    -0.10204    -0.02790
  Local     -15.23669   -19.15545   -24.16342    -1.14445     6.18184     1.69061
  n-local    -5.09383    -5.32021    -5.60949    -0.06691     0.36143     0.09885
  augment     0.25817     0.24346     0.22476    -0.00433     0.02338     0.00639
  Kinetic    20.06204    18.01400    15.39669    -0.60529     3.26977     0.89418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05305    -0.38922    -0.81865    -0.09930     0.53653     0.14672
  in kB      -0.08500    -0.62360    -1.31163    -0.15910     0.85961     0.23507
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.081      -0.570      -1.282      -0.144       0.899       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
 -----------------------------------------------------------------------------------------------
   0.296E+01 0.108E+02 -.160E+02   -.340E+01 -.124E+02 0.184E+02   0.670E+00 0.245E+01 -.362E+01   -.371E-06 -.977E-06 -.128E-05
   -.296E+01 -.108E+02 0.160E+02   0.340E+01 0.124E+02 -.184E+02   -.670E+00 -.245E+01 0.362E+01   -.814E-06 -.252E-05 0.245E-05
 -----------------------------------------------------------------------------------------------
   0.115E-05 0.342E-05 -.139E-05   0.000E+00 0.000E+00 0.000E+00   0.234E-06 0.579E-06 0.629E-07   -.118E-05 -.350E-05 0.117E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.93939      4.77836      5.32742         0.223558      0.817136     -1.207409
      5.06061      5.22164      4.67258        -0.223557     -0.817136      1.207409
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353397 eV

  energy  without entropy=       -6.73353397  energy(sigma->0) =       -6.73353397
 d Force =-0.2136150E-05[-0.244E-03, 0.239E-03]  d Energy = 0.2433546E-05-0.457E-05
 d Force =-0.6412240E-05[ 0.367E-02,-0.368E-02]  d Ewald  =-0.6413080E-05 0.841E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1591


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.027067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.10 K)
  nose potential ES     =        -0.002775
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0764: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.9692: real time      2.9714


--------------------------------------- Ionic step      130  -------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1133: real time      0.1134
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4201

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6621829E-05  (-0.1486863E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.38301E-04    rms(broyden)= 0.38241E-04
  rms(prec ) = 0.87381E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772054
  -Hartree energ DENC   =       -26.55827834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634742
  PAW double counting   =        20.27069107      -20.31567620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14801825
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352733 eV

  energy without entropy =       -6.73352733  energy(sigma->0) =       -6.73352733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0655: real time      0.0659
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1720: real time      0.1724

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7205934E-06  (-0.8375498E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772054
  -Hartree energ DENC   =       -26.55824852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634775
  PAW double counting   =        20.27074812      -20.31573349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14804889
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352805 eV

  energy without entropy =       -6.73352805  energy(sigma->0) =       -6.73352805


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3365       2 -41.3367
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3928     alpha+bet : -0.0552

 val. band max:      -10.0740244469   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760551833   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8979692636
 Fermi energy:        -9.9975225374

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1761      0.00000
      3       0.2046      0.00000
      4       0.9286      0.00000
      5       0.9380      0.00000
      6       1.3345      0.00000
      7       1.3614      0.00000
      8       1.3952      0.00000
      9       1.8625      0.00000
     10       2.2611      0.00000
     11       2.2718      0.00000
     12       2.6870      0.00000
     13       2.7028      0.00000
     14       2.7403      0.00000
     15       2.8285      0.00000
     16       2.8559      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.008   0.012  -0.002
 -0.004  -0.008  -0.336  -0.007   0.001
  0.006   0.012  -0.007  -0.330  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.173  -0.267   0.047
 -0.406   0.059  -0.025   0.039  -0.007
  0.173  -0.025   0.011  -0.017   0.003
 -0.267   0.039  -0.017   0.026  -0.005
  0.047  -0.007   0.003  -0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1290: real time      0.1290
    FORLOC:  cpu time      0.0096: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.34283     2.49144     9.69911     1.42041    -8.01205    -2.19099
  Hartree     8.10523     8.74747     9.70505     0.18513    -1.04420    -0.28555
  E(xc)      -5.84207    -5.78181    -5.69196     0.01781    -0.10047    -0.02747
  Local     -15.21855   -18.91376   -24.42311    -1.07909     6.08666     1.66448
  n-local    -5.09277    -5.30624    -5.62448    -0.06309     0.35587     0.09732
  augment     0.25824     0.24436     0.22377    -0.00408     0.02302     0.00630
  Kinetic    20.07142    18.14022    15.26083    -0.57072     3.21943     0.88036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05158    -0.36857    -0.84106    -0.09363     0.52825     0.14445
  in kB      -0.08264    -0.59051    -1.34752    -0.15001     0.84635     0.23144
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.079      -0.536      -1.320      -0.135       0.885       0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.287E+01 0.105E+02 -.162E+02   -.330E+01 -.121E+02 0.186E+02   0.651E+00 0.238E+01 -.367E+01   -.138E-04 -.436E-04 0.937E-04
   -.287E+01 -.105E+02 0.162E+02   0.330E+01 0.121E+02 -.186E+02   -.651E+00 -.238E+01 0.367E+01   -.182E-04 -.735E-04 0.811E-04
 -----------------------------------------------------------------------------------------------
   0.423E-04 0.155E-03 -.232E-03   0.000E+00 0.000E+00 0.000E+00   0.423E-05 0.157E-04 -.229E-04   -.320E-04 -.117E-03 0.175E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94115      4.78478      5.33199         0.217056      0.793524     -1.224269
      5.05885      5.21522      4.66801        -0.217042     -0.793470      1.224189
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000054     -0.000080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352805 eV

  energy  without entropy=       -6.73352805  energy(sigma->0) =       -6.73352805
 d Force =-0.1931770E-05[-0.242E-03, 0.238E-03]  d Energy =-0.5913837E-05 0.398E-05
 d Force =-0.6915933E-05[ 0.365E-02,-0.366E-02]  d Ewald  =-0.6916884E-05 0.950E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733528  see above
  kinetic energy EKIN   =         0.026906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.23 K)
  nose potential ES     =        -0.002623
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    WAVPRE:  cpu time      0.0758: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3266: real time      1.3284


--------------------------------------- Ionic step      131  -------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1146: real time      0.1147
    MIXING:  cpu time      0.1188: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      0.4245: real time      0.4246

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3633756E-05  (-0.1081341E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.74334E-04    rms(broyden)= 0.74289E-04
  rms(prec ) = 0.12930E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772791
  -Hartree energ DENC   =       -26.55846896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636855
  PAW double counting   =        20.27017781      -20.31516355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14785189
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352370 eV

  energy without entropy =       -6.73352370  energy(sigma->0) =       -6.73352370


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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      0.1118: real time      0.1118
    MIXING:  cpu time      0.1198: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time      0.3967: real time      0.3969

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1044716E-05  (-0.4362622E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.43151E-04    rms(broyden)= 0.43148E-04
  rms(prec ) = 0.94847E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1670
  2.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772791
  -Hartree energ DENC   =       -26.55836571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635877
  PAW double counting   =        20.27011992      -20.31510540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14794667
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352475 eV

  energy without entropy =       -6.73352475  energy(sigma->0) =       -6.73352475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0654: real time      0.0655
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1164: real time      0.1164
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.4113: real time      0.4114

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2085324E-05  (-0.4640622E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.19654E-04    rms(broyden)= 0.19652E-04
  rms(prec ) = 0.61191E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5177
  1.5177  1.5177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772791
  -Hartree energ DENC   =       -26.55820795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634752
  PAW double counting   =        20.27011664      -20.31510208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14809530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352683 eV

  energy without entropy =       -6.73352683  energy(sigma->0) =       -6.73352683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    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
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4109: real time      0.4109

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1190736E-05  (-0.1662318E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.14797E-04    rms(broyden)= 0.14797E-04
  rms(prec ) = 0.45425E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6979
  5.2226  1.0621  1.8090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772791
  -Hartree energ DENC   =       -26.55812186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634294
  PAW double counting   =        20.27018483      -20.31517041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14817786
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352802 eV

  energy without entropy =       -6.73352802  energy(sigma->0) =       -6.73352802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    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      0.1167: real time      0.1168
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4118: real time      0.4120

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2164655E-05  (-0.1230569E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.27415E-05    rms(broyden)= 0.27413E-05
  rms(prec ) = 0.37978E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0798
  8.2071  1.5578  1.5578  0.9964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772791
  -Hartree energ DENC   =       -26.55786720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632882
  PAW double counting   =        20.27029115      -20.31527696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842033
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353019 eV

  energy without entropy =       -6.73353019  energy(sigma->0) =       -6.73353019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0552
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1714: real time      0.1717

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9109101E-08  (-0.5890044E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772791
  -Hartree energ DENC   =       -26.55786609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632915
  PAW double counting   =        20.27030512      -20.31529095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842176
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353020 eV

  energy without entropy =       -6.73353020  energy(sigma->0) =       -6.73353020


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3895     alpha+bet : -0.0552

 val. band max:      -10.0742108807   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1700208875   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9041899932
 Fermi energy:        -9.9976649300

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1700      0.00000
      3       0.2073      0.00000
      4       0.9321      0.00000
      5       0.9389      0.00000
      6       1.3574      0.00000
      7       1.3676      0.00000
      8       1.3847      0.00000
      9       1.8563      0.00000
     10       2.2609      0.00000
     11       2.2683      0.00000
     12       2.6876      0.00000
     13       2.7026      0.00000
     14       2.7386      0.00000
     15       2.8514      0.00000
     16       2.8631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.008   0.013  -0.002
 -0.004  -0.008  -0.337  -0.007   0.001
  0.006   0.013  -0.007  -0.330  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.168  -0.271   0.046
 -0.406   0.059  -0.024   0.039  -0.007
  0.168  -0.024   0.010  -0.016   0.003
 -0.271   0.039  -0.016   0.026  -0.004
  0.046  -0.007   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1328: real time      0.1328
    FORLOC:  cpu time      0.0120: real time      0.0120
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    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      -2.36605     2.18146    10.03232     1.33606    -7.87419    -2.15316
  Hartree     8.10219     8.70634     9.74936     0.17414    -1.02624    -0.28062
  E(xc)      -5.84233    -5.78565    -5.68777     0.01675    -0.09874    -0.02700
  Local     -15.20084   -18.67687   -24.67787    -1.01501     5.98194     1.63574
  n-local    -5.09175    -5.29258    -5.63922    -0.05934     0.34975     0.09564
  augment     0.25831     0.24525     0.22281    -0.00384     0.02262     0.00619
  Kinetic    20.08079    18.26412    15.12783    -0.53683     3.16404     0.86517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04995    -0.34819    -0.86280    -0.08807     0.51919     0.14196
  in kB      -0.08003    -0.55785    -1.38237    -0.14111     0.83184     0.22745
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.076      -0.502      -1.356      -0.126       0.870       0.238

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.278E+01 0.102E+02 -.164E+02   -.320E+01 -.117E+02 0.189E+02   0.631E+00 0.231E+01 -.372E+01   -.223E-05 -.774E-05 0.832E-05
   -.278E+01 -.102E+02 0.164E+02   0.320E+01 0.117E+02 -.189E+02   -.631E+00 -.231E+01 0.372E+01   -.139E-05 -.472E-05 0.443E-05
 -----------------------------------------------------------------------------------------------
   0.427E-05 0.145E-04 -.177E-04   0.000E+00 0.000E+00 0.000E+00   0.544E-06 0.167E-05 -.131E-05   -.362E-05 -.125E-04 0.128E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94292      4.79126      5.33641         0.210490      0.769648     -1.240572
      5.05708      5.20874      4.66359        -0.210488     -0.769644      1.240566
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353020 eV

  energy  without entropy=       -6.73353020  energy(sigma->0) =       -6.73353020
 d Force =-0.1648657E-05[-0.240E-03, 0.237E-03]  d Energy = 0.2140191E-05-0.379E-05
 d Force =-0.7373269E-05[ 0.362E-02,-0.364E-02]  d Ewald  =-0.7364500E-05-0.877E-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  =        -6.733530  see above
  kinetic energy EKIN   =         0.026728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.16 K)
  nose potential ES     =        -0.002452
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0785: real time      0.0785
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      2.9737: real time      2.9760


--------------------------------------- Ionic step      132  -------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0763
    SETDIJ:  cpu time      0.0665: 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      0.1166: real time      0.1166
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4303: real time      0.4304

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2354424E-04  (-0.7162397E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.63028E-04    rms(broyden)= 0.62998E-04
  rms(prec ) = 0.13826E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773569
  -Hartree energ DENC   =       -26.55713945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631304
  PAW double counting   =        20.27024629      -20.31523262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14911602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350664 eV

  energy without entropy =       -6.73350664  energy(sigma->0) =       -6.73350664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0650: real time      0.0650
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1124: real time      0.1130
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4014: real time      0.4020

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3305517E-05  (-0.7983200E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.40206E-04    rms(broyden)= 0.40204E-04
  rms(prec ) = 0.11176E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2475
  2.2475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773569
  -Hartree energ DENC   =       -26.55728473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632327
  PAW double counting   =        20.27033828      -20.31532479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14898409
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350995 eV

  energy without entropy =       -6.73350995  energy(sigma->0) =       -6.73350995


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1156: real time      0.1156
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4050: real time      0.4052

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8192419E-05  (-0.9061445E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.26475E-04    rms(broyden)= 0.26473E-04
  rms(prec ) = 0.73227E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5407
  1.5407  1.5407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773569
  -Hartree energ DENC   =       -26.55751490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632685
  PAW double counting   =        20.27021365      -20.31520008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14876577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351814 eV

  energy without entropy =       -6.73351814  energy(sigma->0) =       -6.73351814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1105: real time      0.1105
    MIXING:  cpu time      0.1251: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time      0.4084: real time      0.4086

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3092490E-05  (-0.1866859E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.12065E-04    rms(broyden)= 0.12065E-04
  rms(prec ) = 0.52392E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7673
  5.3008  0.9772  2.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773569
  -Hartree energ DENC   =       -26.55760772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632819
  PAW double counting   =        20.27015948      -20.31514582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14867748
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352123 eV

  energy without entropy =       -6.73352123  energy(sigma->0) =       -6.73352123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1074: real time      0.1074
    MIXING:  cpu time      0.1255: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      0.3986: real time      0.3987

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7542766E-05  (-0.2520751E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.58767E-05    rms(broyden)= 0.58764E-05
  rms(prec ) = 0.79039E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1098
  8.3300  0.9873  1.5609  1.5609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773569
  -Hartree energ DENC   =       -26.55790146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633327
  PAW double counting   =        20.26996069      -20.31494667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352877 eV

  energy without entropy =       -6.73352877  energy(sigma->0) =       -6.73352877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1716: real time      0.1717

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3187648E-07  (-0.9342216E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773569
  -Hartree energ DENC   =       -26.55790208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633291
  PAW double counting   =        20.26995333      -20.31493928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14839580
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352881 eV

  energy without entropy =       -6.73352881  energy(sigma->0) =       -6.73352881


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3827     alpha+bet : -0.0552

 val. band max:      -10.0741978986   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1647740449   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9094238537
 Fermi energy:        -9.9975701399

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1648      0.00000
      3       0.2078      0.00000
      4       0.9340      0.00000
      5       0.9406      0.00000
      6       1.3537      0.00000
      7       1.3767      0.00000
      8       1.4013      0.00000
      9       1.8636      0.00000
     10       2.2738      0.00000
     11       2.2810      0.00000
     12       2.6917      0.00000
     13       2.7055      0.00000
     14       2.7429      0.00000
     15       2.8490      0.00000
     16       2.8770      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.008   0.013  -0.002
 -0.004  -0.008  -0.337  -0.007   0.001
  0.006   0.013  -0.007  -0.329  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.163  -0.274   0.045
 -0.406   0.059  -0.024   0.040  -0.006
  0.163  -0.024   0.010  -0.016   0.003
 -0.274   0.040  -0.016   0.027  -0.004
  0.045  -0.006   0.003  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1428: real time      0.1433
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1230: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38878     1.87814    10.35836     1.25353    -7.72414    -2.11198
  Hartree     8.09917     8.66604     9.79267     0.16338    -1.00668    -0.27526
  E(xc)      -5.84262    -5.78943    -5.68371     0.01572    -0.09686    -0.02648
  Local     -15.18347   -18.44503   -24.92709    -0.95231     5.86795     1.60447
  n-local    -5.09075    -5.27919    -5.65361    -0.05567     0.34309     0.09381
  augment     0.25836     0.24614     0.22188    -0.00361     0.02219     0.00607
  Kinetic    20.08986    18.38528    14.99757    -0.50367     3.10375     0.84863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04847    -0.32830    -0.88419    -0.08263     0.50930     0.13925
  in kB      -0.07766    -0.52600    -1.41662    -0.13239     0.81599     0.22310
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.073      -0.469      -1.392      -0.117       0.853       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
 -----------------------------------------------------------------------------------------------
   0.270E+01 0.986E+01 -.166E+02   -.310E+01 -.113E+02 0.191E+02   0.611E+00 0.224E+01 -.377E+01   0.169E-05 0.542E-05 -.632E-05
   -.270E+01 -.986E+01 0.166E+02   0.310E+01 0.113E+02 -.191E+02   -.611E+00 -.224E+01 0.377E+01   0.342E-06 0.537E-06 0.240E-05
 -----------------------------------------------------------------------------------------------
   -.186E-05 -.514E-05 0.931E-06   0.000E+00 0.000E+00 0.000E+00   -.410E-06 -.937E-06 -.276E-06   0.203E-05 0.596E-05 -.392E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94472      4.79780      5.34068         0.203870      0.745517     -1.256286
      5.05528      5.20220      4.65932        -0.203870     -0.745518      1.256283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352881 eV

  energy  without entropy=       -6.73352881  energy(sigma->0) =       -6.73352881
 d Force =-0.1423920E-05[-0.238E-03, 0.235E-03]  d Energy =-0.1388285E-05-0.356E-07
 d Force =-0.7781559E-05[ 0.360E-02,-0.361E-02]  d Ewald  =-0.7782682E-05 0.112E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1562: real time      0.1562


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733529  see above
  kinetic energy EKIN   =         0.026536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.93 K)
  nose potential ES     =        -0.002267
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0806: real time      0.0807
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.9720: real time      2.9751


--------------------------------------- Ionic step      133  -------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1099: real time      0.1100
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4309: real time      0.4310

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2851939E-05  (-0.1134592E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.24357E-04    rms(broyden)= 0.24262E-04
  rms(prec ) = 0.48579E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774383
  -Hartree energ DENC   =       -26.55816228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634663
  PAW double counting   =        20.26982467      -20.31481039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14815482
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352592 eV

  energy without entropy =       -6.73352592  energy(sigma->0) =       -6.73352592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2715432E-06  (-0.7611806E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774383
  -Hartree energ DENC   =       -26.55806758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633553
  PAW double counting   =        20.26973929      -20.31472473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823896
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352619 eV

  energy without entropy =       -6.73352619  energy(sigma->0) =       -6.73352619


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3865     alpha+bet : -0.0552

 val. band max:      -10.0741194800   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1695694456   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9045500344
 Fermi energy:        -9.9975715662

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1696      0.00000
      3       0.2063      0.00000
      4       0.9319      0.00000
      5       0.9397      0.00000
      6       1.3447      0.00000
      7       1.3697      0.00000
      8       1.3981      0.00000
      9       1.8680      0.00000
     10       2.2677      0.00000
     11       2.2775      0.00000
     12       2.6925      0.00000
     13       2.7060      0.00000
     14       2.7434      0.00000
     15       2.8401      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
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.007   0.013  -0.002
 -0.004  -0.007  -0.337  -0.007   0.001
  0.006   0.013  -0.007  -0.329  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.158  -0.278   0.043
 -0.406   0.059  -0.023   0.040  -0.006
  0.158  -0.023   0.009  -0.016   0.002
 -0.278   0.040  -0.016   0.028  -0.004
  0.043  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.41096     1.58200    10.67670     1.17295    -7.56232    -2.06759
  Hartree     8.09620     8.62667     9.83494     0.15288    -0.98559    -0.26947
  E(xc)      -5.84290    -5.79313    -5.67975     0.01471    -0.09483    -0.02593
  Local     -15.16649   -18.21864   -25.17039    -0.89110     5.74501     1.57074
  n-local    -5.08976    -5.26611    -5.66767    -0.05209     0.33590     0.09184
  augment     0.25842     0.24701     0.22098    -0.00338     0.02173     0.00594
  Kinetic    20.09868    18.50355    14.87035    -0.47129     3.03872     0.83079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04707    -0.30891    -0.90509    -0.07731     0.49862     0.13632
  in kB      -0.07541    -0.49492    -1.45012    -0.12387     0.79889     0.21841
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.071      -0.437      -1.428      -0.108       0.835       0.228

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.261E+01 0.954E+01 -.168E+02   -.300E+01 -.110E+02 0.194E+02   0.591E+00 0.216E+01 -.381E+01   0.864E-05 0.349E-04 -.359E-04
   -.261E+01 -.954E+01 0.168E+02   0.300E+01 0.110E+02 -.194E+02   -.591E+00 -.216E+01 0.381E+01   0.746E-05 0.245E-04 -.499E-04
 -----------------------------------------------------------------------------------------------
   -.219E-04 -.781E-04 0.120E-03   0.000E+00 0.000E+00 0.000E+00   -.221E-05 -.758E-05 0.944E-05   0.161E-04 0.594E-04 -.858E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94652      4.80440      5.34479         0.197203      0.721143     -1.271390
      5.05348      5.19560      4.65521        -0.197211     -0.721170      1.271433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000026      0.000043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352619 eV

  energy  without entropy=       -6.73352619  energy(sigma->0) =       -6.73352619
 d Force =-0.1249438E-05[-0.236E-03, 0.234E-03]  d Energy =-0.2612272E-05 0.136E-05
 d Force =-0.8138775E-05[ 0.357E-02,-0.359E-02]  d Ewald  =-0.8139978E-05 0.120E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733526  see above
  kinetic energy EKIN   =         0.026334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.59 K)
  nose potential ES     =        -0.002071
  nose kinetic   EPS    =         0.000047
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0006: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0787: real time      0.0787
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3521: real time      1.3542


--------------------------------------- Ionic step      134  -------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1084: real time      0.1084
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4203: real time      0.4204

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4913016E-05  (-0.1016491E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.21064E-04    rms(broyden)= 0.20936E-04
  rms(prec ) = 0.82893E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775228
  -Hartree energ DENC   =       -26.55834877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635009
  PAW double counting   =        20.26999567      -20.31498076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14797595
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352101 eV

  energy without entropy =       -6.73352101  energy(sigma->0) =       -6.73352101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1647: real time      0.1648

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8165732E-06  (-0.8046825E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775228
  -Hartree energ DENC   =       -26.55833940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635425
  PAW double counting   =        20.27008758      -20.31507296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14799001
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352183 eV

  energy without entropy =       -6.73352183  energy(sigma->0) =       -6.73352183


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3366
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3931     alpha+bet : -0.0552

 val. band max:      -10.0739950028   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1767264192   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8972685836
 Fermi energy:        -9.9974953656

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1767      0.00000
      3       0.2043      0.00000
      4       0.9279      0.00000
      5       0.9371      0.00000
      6       1.3315      0.00000
      7       1.3629      0.00000
      8       1.3952      0.00000
      9       1.8638      0.00000
     10       2.2615      0.00000
     11       2.2719      0.00000
     12       2.6878      0.00000
     13       2.7013      0.00000
     14       2.7399      0.00000
     15       2.8285      0.00000
     16       2.8555      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.004   0.006  -0.001
 -4.033  -6.864  -0.007   0.013  -0.002
 -0.004  -0.007  -0.337  -0.007   0.001
  0.006   0.013  -0.007  -0.329  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.152  -0.281   0.042
 -0.406   0.059  -0.022   0.041  -0.006
  0.152  -0.022   0.008  -0.015   0.002
 -0.281   0.041  -0.015   0.028  -0.004
  0.042  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1474: real time      0.1475
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1125: real time      0.1125
    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      -2.43257     1.29348    10.98684     1.09445    -7.38914    -2.02008
  Hartree     8.09330     8.58831     9.87612     0.14265    -0.96302    -0.26328
  E(xc)      -5.84319    -5.79675    -5.67591     0.01372    -0.09266    -0.02533
  Local     -15.14994   -17.99808   -25.40742    -0.83145     5.61344     1.53464
  n-local    -5.08879    -5.25336    -5.68136    -0.04860     0.32821     0.08973
  augment     0.25847     0.24784     0.22010    -0.00315     0.02123     0.00580
  Kinetic    20.10726    18.61877    14.74640    -0.43974     2.96913     0.81170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04572    -0.29004    -0.92549    -0.07213     0.48721     0.13319
  in kB      -0.07325    -0.46470    -1.48280    -0.11556     0.78059     0.21339
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.069      -0.406      -1.462      -0.099       0.816       0.223

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.252E+01 0.921E+01 -.170E+02   -.290E+01 -.106E+02 0.196E+02   0.571E+00 0.209E+01 -.386E+01   0.249E-05 0.154E-04 0.128E-04
   -.252E+01 -.921E+01 0.170E+02   0.290E+01 0.106E+02 -.196E+02   -.571E+00 -.209E+01 0.386E+01   -.408E-05 -.216E-04 0.107E-04
 -----------------------------------------------------------------------------------------------
   0.398E-05 0.113E-04 -.288E-04   0.000E+00 0.000E+00 0.000E+00   0.591E-06 0.958E-06 -.384E-05   -.159E-05 -.618E-05 0.235E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.94835      4.81106      5.34876         0.190492      0.696588     -1.285989
      5.05165      5.18894      4.65124        -0.190489     -0.696582      1.285980
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000006     -0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352183 eV

  energy  without entropy=       -6.73352183  energy(sigma->0) =       -6.73352183
 d Force =-0.1296460E-05[-0.235E-03, 0.232E-03]  d Energy =-0.4367986E-05 0.307E-05
 d Force =-0.8443634E-05[ 0.354E-02,-0.356E-02]  d Ewald  =-0.8444896E-05 0.126E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733522  see above
  kinetic energy EKIN   =         0.026126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.17 K)
  nose potential ES     =        -0.001867
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0743: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3376: real time      1.3392


--------------------------------------- Ionic step      135  -------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0758
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4162: real time      0.4163

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2782922E-05  (-0.6484114E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.20724E-04    rms(broyden)= 0.20615E-04
  rms(prec ) = 0.25374E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776097
  -Hartree energ DENC   =       -26.55794991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634072
  PAW double counting   =        20.27081940      -20.31580566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14837574
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352379 eV

  energy without entropy =       -6.73352379  energy(sigma->0) =       -6.73352379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1800: real time      0.1802

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6138774E-07  (-0.9222596E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776097
  -Hartree energ DENC   =       -26.55788963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633185
  PAW double counting   =        20.27082354      -20.31580941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14842761
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352385 eV

  energy without entropy =       -6.73352385  energy(sigma->0) =       -6.73352385


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3916     alpha+bet : -0.0552

 val. band max:      -10.0742138056   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717907294   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024230762
 Fermi energy:        -9.9976980021

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1718      0.00000
      3       0.2076      0.00000
      4       0.9317      0.00000
      5       0.9374      0.00000
      6       1.3569      0.00000
      7       1.3643      0.00000
      8       1.3801      0.00000
      9       1.8571      0.00000
     10       2.2559      0.00000
     11       2.2643      0.00000
     12       2.6885      0.00000
     13       2.7020      0.00000
     14       2.7371      0.00000
     15       2.8461      0.00000
     16       2.8580      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.007   0.013  -0.002
 -0.003  -0.007  -0.338  -0.006   0.001
  0.007   0.013  -0.006  -0.328  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.147  -0.284   0.040
 -0.406   0.059  -0.021   0.041  -0.006
  0.147  -0.021   0.008  -0.015   0.002
 -0.284   0.041  -0.015   0.029  -0.004
  0.040  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1386: real time      0.1386
    FORLOC:  cpu time      0.0113: real time      0.0113
    FORNL :  cpu time      0.0198: real time      0.0198
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.45358     1.01299    11.28834     1.01813    -7.20504    -1.96958
  Hartree     8.09056     8.55110     9.91623     0.13270    -0.93903    -0.25670
  E(xc)      -5.84343    -5.80022    -5.67212     0.01277    -0.09035    -0.02470
  Local     -15.13393   -17.78374   -25.63796    -0.77348     5.47360     1.49628
  n-local    -5.08788    -5.24100    -5.69469    -0.04521     0.32004     0.08749
  augment     0.25853     0.24864     0.21925    -0.00292     0.02070     0.00566
  Kinetic    20.11576    18.73091    14.62606    -0.40908     2.89516     0.79141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04423    -0.27157    -0.94514    -0.06709     0.47509     0.12987
  in kB      -0.07086    -0.43510    -1.51428    -0.10749     0.76117     0.20807
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.066      -0.375      -1.495      -0.091       0.795       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
 -----------------------------------------------------------------------------------------------
   0.243E+01 0.889E+01 -.172E+02   -.280E+01 -.102E+02 0.198E+02   0.551E+00 0.201E+01 -.390E+01   0.493E-05 0.177E-04 -.395E-04
   -.243E+01 -.889E+01 0.172E+02   0.280E+01 0.102E+02 -.198E+02   -.551E+00 -.201E+01 0.390E+01   0.470E-05 0.159E-04 -.359E-04
 -----------------------------------------------------------------------------------------------
   -.135E-04 -.471E-04 0.996E-04   0.000E+00 0.000E+00 0.000E+00   -.139E-05 -.440E-05 0.976E-05   0.963E-05 0.336E-04 -.754E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95018      4.81775      5.35257         0.183711      0.671835     -1.300067
      5.04982      5.18225      4.64743        -0.183716     -0.671853      1.300101
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000018      0.000034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352385 eV

  energy  without entropy=       -6.73352385  energy(sigma->0) =       -6.73352385
 d Force =-0.1883085E-05[-0.234E-03, 0.230E-03]  d Energy = 0.2027737E-05-0.391E-05
 d Force =-0.8695316E-05[ 0.351E-02,-0.353E-02]  d Ewald  =-0.8696629E-05 0.131E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733524  see above
  kinetic energy EKIN   =         0.025914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.72 K)
  nose potential ES     =        -0.001659
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0740: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3429: real time      1.3446


--------------------------------------- Ionic step      136  -------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1101: real time      0.1101
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4314: real time      0.4315

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1013865E-04  (-0.6106131E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.18228E-04    rms(broyden)= 0.18120E-04
  rms(prec ) = 0.55304E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776987
  -Hartree energ DENC   =       -26.55749609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631624
  PAW double counting   =        20.27204590      -20.31703177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14880423
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351365 eV

  energy without entropy =       -6.73351365  energy(sigma->0) =       -6.73351365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1090: real time      0.1091
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.3975: real time      0.3977

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1194748E-05  (-0.6098308E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.13506E-04    rms(broyden)= 0.13499E-04
  rms(prec ) = 0.47606E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  1.3832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776987
  -Hartree energ DENC   =       -26.55759928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632623
  PAW double counting   =        20.27210217      -20.31708831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14871196
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351485 eV

  energy without entropy =       -6.73351485  energy(sigma->0) =       -6.73351485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    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
    CHARGE:  cpu time      0.1154: real time      0.1154
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4017: real time      0.4018

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2740095E-05  (-0.1975032E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.76593E-05    rms(broyden)= 0.76585E-05
  rms(prec ) = 0.31992E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6970
  1.1004  2.2936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776987
  -Hartree energ DENC   =       -26.55768852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632612
  PAW double counting   =        20.27193609      -20.31692220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351759 eV

  energy without entropy =       -6.73351759  energy(sigma->0) =       -6.73351759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    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      0.1185: real time      0.1185
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4050: real time      0.4051

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2662638E-05  (-0.3031186E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.84336E-05    rms(broyden)= 0.84334E-05
  rms(prec ) = 0.16385E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9945
  5.7844  0.9982  2.2009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776987
  -Hartree energ DENC   =       -26.55780183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632717
  PAW double counting   =        20.27179530      -20.31678132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352025 eV

  energy without entropy =       -6.73352025  energy(sigma->0) =       -6.73352025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    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      0.1124: real time      0.1125
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      0.4049: real time      0.4050

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1217136E-05  (-0.3064130E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.18312E-05    rms(broyden)= 0.18310E-05
  rms(prec ) = 0.22285E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2103
  7.5752  2.1283  2.1283  1.0092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776987
  -Hartree energ DENC   =       -26.55788645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632989
  PAW double counting   =        20.27179765      -20.31678353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843532
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352147 eV

  energy without entropy =       -6.73352147  energy(sigma->0) =       -6.73352147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0572
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8825900E-08  (-0.1002576E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776987
  -Hartree energ DENC   =       -26.55788803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633006
  PAW double counting   =        20.27180845      -20.31679430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843395
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352148 eV

  energy without entropy =       -6.73352148  energy(sigma->0) =       -6.73352148


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3842     alpha+bet : -0.0552

 val. band max:      -10.0742169743   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1659113525   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9083056218
 Fermi energy:        -9.9975908393

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1659      0.00000
      3       0.2082      0.00000
      4       0.9333      0.00000
      5       0.9388      0.00000
      6       1.3508      0.00000
      7       1.3778      0.00000
      8       1.3993      0.00000
      9       1.8611      0.00000
     10       2.2730      0.00000
     11       2.2786      0.00000
     12       2.6926      0.00000
     13       2.7034      0.00000
     14       2.7409      0.00000
     15       2.8474      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
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.007   0.013  -0.002
 -0.003  -0.007  -0.338  -0.006   0.001
  0.007   0.013  -0.006  -0.328  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.141  -0.287   0.039
 -0.406   0.059  -0.021   0.042  -0.006
  0.141  -0.021   0.007  -0.015   0.002
 -0.287   0.042  -0.015   0.030  -0.004
  0.039  -0.006   0.002  -0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1275: real time      0.1275
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1257: real time      0.1257
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.47396     0.74090    11.58082     0.94410    -7.01046    -1.91620
  Hartree     8.08785     8.51495     9.95508     0.12305    -0.91367    -0.24974
  E(xc)      -5.84368    -5.80361    -5.66847     0.01184    -0.08791    -0.02403
  Local     -15.11835   -17.57576   -25.86152    -0.71723     5.32579     1.45573
  n-local    -5.08698    -5.22899    -5.70761    -0.04192     0.31140     0.08512
  augment     0.25858     0.24941     0.21844    -0.00271     0.02013     0.00550
  Kinetic    20.12391    18.83960    14.50923    -0.37933     2.81698     0.76996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04289    -0.25375    -0.96429    -0.06221     0.46226     0.12635
  in kB      -0.06871    -0.40656    -1.54496    -0.09966     0.74063     0.20243
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.064      -0.346      -1.527      -0.083       0.773       0.211

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 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 0.856E+01 -.174E+02   -.269E+01 -.985E+01 0.200E+02   0.530E+00 0.194E+01 -.394E+01   0.844E-07 0.144E-06 -.831E-06
   -.234E+01 -.856E+01 0.174E+02   0.269E+01 0.985E+01 -.200E+02   -.530E+00 -.194E+01 0.394E+01   -.148E-06 -.621E-06 0.117E-05
 -----------------------------------------------------------------------------------------------
   0.116E-06 0.673E-06 -.858E-06   0.000E+00 0.000E+00 0.000E+00   0.310E-07 0.166E-06 -.180E-06   -.640E-07 -.477E-06 0.335E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95203      4.82450      5.35623         0.176878      0.646952     -1.313555
      5.04797      5.17550      4.64377        -0.176878     -0.646951      1.313555
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352148 eV

  energy  without entropy=       -6.73352148  energy(sigma->0) =       -6.73352148
 d Force =-0.2524066E-05[-0.232E-03, 0.227E-03]  d Energy =-0.2376599E-05-0.147E-06
 d Force =-0.8893466E-05[ 0.349E-02,-0.350E-02]  d Ewald  =-0.8894822E-05 0.136E-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  =        -6.733521  see above
  kinetic energy EKIN   =         0.025702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.26 K)
  nose potential ES     =        -0.001449
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0765: real time      0.0765
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.9458: real time      2.9481


--------------------------------------- Ionic step      137  -------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0777
    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      0.1092: real time      0.1092
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4255: real time      0.4256

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3136578E-05  (-0.8557114E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.11144E-04    rms(broyden)= 0.10989E-04
  rms(prec ) = 0.27401E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777891
  -Hartree energ DENC   =       -26.55807570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633772
  PAW double counting   =        20.27286880      -20.31785454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14825996
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351833 eV

  energy without entropy =       -6.73351833  energy(sigma->0) =       -6.73351833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0435: real time      0.0435
       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) :-0.1013839E-06  (-0.7003841E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777891
  -Hartree energ DENC   =       -26.55800232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632918
  PAW double counting   =        20.27275835      -20.31774384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14832513
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351843 eV

  energy without entropy =       -6.73351843  energy(sigma->0) =       -6.73351843


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3810     alpha+bet : -0.0552

 val. band max:      -10.0741625664   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1644386224   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9097239440
 Fermi energy:        -9.9975595993

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1644      0.00000
      3       0.2076      0.00000
      4       0.9337      0.00000
      5       0.9399      0.00000
      6       1.3498      0.00000
      7       1.3794      0.00000
      8       1.4014      0.00000
      9       1.8730      0.00000
     10       2.2766      0.00000
     11       2.2832      0.00000
     12       2.6979      0.00000
     13       2.7075      0.00000
     14       2.7453      0.00000
     15       2.8511      0.00000
     16       2.8728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.006   0.013  -0.002
 -0.003  -0.006  -0.338  -0.006   0.001
  0.007   0.013  -0.006  -0.328  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.136  -0.290   0.037
 -0.406   0.059  -0.020   0.042  -0.005
  0.136  -0.020   0.007  -0.014   0.002
 -0.290   0.042  -0.014   0.030  -0.004
  0.037  -0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1301: real time      0.1302
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1119: real time      0.1119
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1228: 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      -2.49368     0.47753    11.86392     0.87244    -6.80584    -1.86008
  Hartree     8.08521     8.47995     9.99267     0.11371    -0.88700    -0.24242
  E(xc)      -5.84393    -5.80689    -5.66495     0.01094    -0.08535    -0.02333
  Local     -15.10326   -17.37443   -26.07789    -0.66280     5.17033     1.41309
  n-local    -5.08610    -5.21736    -5.72011    -0.03873     0.30232     0.08263
  augment     0.25863     0.25014     0.21766    -0.00250     0.01954     0.00534
  Kinetic    20.13175    18.94477    14.39610    -0.35054     2.73476     0.74741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04163    -0.23654    -0.98285    -0.05748     0.44877     0.12264
  in kB      -0.06670    -0.37898    -1.57470    -0.09209     0.71901     0.19650
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.062      -0.318      -1.558      -0.075       0.751       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
 -----------------------------------------------------------------------------------------------
   0.225E+01 0.823E+01 -.175E+02   -.259E+01 -.947E+01 0.202E+02   0.510E+00 0.187E+01 -.398E+01   0.109E-05 0.499E-05 0.472E-05
   -.225E+01 -.823E+01 0.175E+02   0.259E+01 0.947E+01 -.202E+02   -.510E+00 -.187E+01 0.398E+01   0.784E-06 0.180E-05 -.972E-05
 -----------------------------------------------------------------------------------------------
   -.178E-05 -.718E-05 0.783E-05   0.000E+00 0.000E+00 0.000E+00   -.210E-06 -.899E-06 0.393E-06   0.187E-05 0.679E-05 -.501E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95389      4.83128      5.35973         0.170005      0.621939     -1.326423
      5.04611      5.16872      4.64027        -0.170006     -0.621940      1.326426
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351843 eV

  energy  without entropy=       -6.73351843  energy(sigma->0) =       -6.73351843
 d Force =-0.2558968E-05[-0.230E-03, 0.225E-03]  d Energy =-0.3044021E-05 0.485E-06
 d Force =-0.9038401E-05[ 0.346E-02,-0.347E-02]  d Ewald  =-0.9039781E-05 0.138E-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  =        -6.733518  see above
  kinetic energy EKIN   =         0.025494
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.85 K)
  nose potential ES     =        -0.001242
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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      0.0789: real time      0.0791
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3333: real time      1.3351


--------------------------------------- Ionic step      138  -------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1204: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      0.4248: real time      0.4249

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3813911E-05  (-0.7792906E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.16899E-04    rms(broyden)= 0.16743E-04
  rms(prec ) = 0.57896E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778804
  -Hartree energ DENC   =       -26.55822667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633664
  PAW double counting   =        20.27384683      -20.31883194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14811384
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351452 eV

  energy without entropy =       -6.73351452  energy(sigma->0) =       -6.73351452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0583
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1674: real time      0.1675

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3488958E-06  (-0.2454218E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778804
  -Hartree energ DENC   =       -26.55822314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634115
  PAW double counting   =        20.27393636      -20.31892170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14812200
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351487 eV

  energy without entropy =       -6.73351487  energy(sigma->0) =       -6.73351487


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3366
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3863     alpha+bet : -0.0552

 val. band max:      -10.0740610008   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1701631927   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9038978082
 Fermi energy:        -9.9975057045

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1702      0.00000
      3       0.2059      0.00000
      4       0.9306      0.00000
      5       0.9378      0.00000
      6       1.3388      0.00000
      7       1.3733      0.00000
      8       1.3990      0.00000
      9       1.8704      0.00000
     10       2.2723      0.00000
     11       2.2793      0.00000
     12       2.6944      0.00000
     13       2.7042      0.00000
     14       2.7433      0.00000
     15       2.8410      0.00000
     16       2.8649      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.006   0.014  -0.002
 -0.003  -0.006  -0.338  -0.006   0.001
  0.007   0.014  -0.006  -0.328  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.130  -0.292   0.036
 -0.406   0.059  -0.019   0.043  -0.005
  0.130  -0.019   0.006  -0.014   0.002
 -0.292   0.043  -0.014   0.031  -0.004
  0.036  -0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1389: real time      0.1389
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1128
    FORHAR:  cpu time      0.0167: real time      0.0167
    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      -2.51273     0.22318    12.13734     0.80324    -6.59160    -1.80131
  Hartree     8.08266     8.44613    10.02897     0.10469    -0.85907    -0.23477
  E(xc)      -5.84418    -5.81007    -5.66155     0.01007    -0.08266    -0.02259
  Local     -15.08868   -17.17998   -26.28685    -0.61022     5.00757     1.36845
  n-local    -5.08525    -5.20612    -5.73218    -0.03566     0.29280     0.08002
  augment     0.25868     0.25085     0.21689    -0.00230     0.01893     0.00516
  Kinetic    20.13931    19.04634    14.28683    -0.32274     2.64867     0.72380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04044    -0.21994    -1.00080    -0.05291     0.43464     0.11877
  in kB      -0.06479    -0.35238    -1.60347    -0.08478     0.69638     0.19029
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.060      -0.291      -1.589      -0.068       0.727       0.199

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+01 0.789E+01 -.177E+02   -.248E+01 -.909E+01 0.204E+02   0.489E+00 0.179E+01 -.401E+01   0.234E-05 0.111E-04 0.372E-05
   -.216E+01 -.789E+01 0.177E+02   0.248E+01 0.909E+01 -.204E+02   -.489E+00 -.179E+01 0.401E+01   -.105E-05 -.670E-05 -.279E-05
 -----------------------------------------------------------------------------------------------
   -.101E-05 -.425E-05 0.130E-05   0.000E+00 0.000E+00 0.000E+00   -.135E-06 -.592E-06 -.805E-06   0.128E-05 0.439E-05 0.928E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95576      4.83810      5.36309         0.163107      0.596817     -1.338752
      5.04424      5.16190      4.63691        -0.163106     -0.596818      1.338753
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351487 eV

  energy  without entropy=       -6.73351487  energy(sigma->0) =       -6.73351487
 d Force =-0.2139430E-05[-0.228E-03, 0.223E-03]  d Energy =-0.3566399E-05 0.143E-05
 d Force =-0.9130885E-05[ 0.343E-02,-0.345E-02]  d Ewald  =-0.9132286E-05 0.140E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733515  see above
  kinetic energy EKIN   =         0.025294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.53 K)
  nose potential ES     =        -0.001040
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0746: real time      0.0746
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3361: real time      1.3377


--------------------------------------- Ionic step      139  -------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    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
    CHARGE:  cpu time      0.1083: real time      0.1083
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4160: real time      0.4162

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2123519E-06  (-0.5283359E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.29292E-04    rms(broyden)= 0.29220E-04
  rms(prec ) = 0.36012E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779721
  -Hartree energ DENC   =       -26.55809693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636341
  PAW double counting   =        20.27583567      -20.32082231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827778
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351431 eV

  energy without entropy =       -6.73351431  energy(sigma->0) =       -6.73351431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    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
    --------------------------------------------
      LOOP:  cpu time      0.1799: real time      0.1800

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1283222E-06  (-0.1140606E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779721
  -Hartree energ DENC   =       -26.55797513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634488
  PAW double counting   =        20.27569377      -20.32067979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838180
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351443 eV

  energy without entropy =       -6.73351443  energy(sigma->0) =       -6.73351443


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3971     alpha+bet : -0.0552

 val. band max:      -10.0741909020   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1762360066   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8979548953
 Fermi energy:        -9.9977047685

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1762      0.00000
      3       0.2076      0.00000
      4       0.9296      0.00000
      5       0.9352      0.00000
      6       1.3534      0.00000
      7       1.3580      0.00000
      8       1.3727      0.00000
      9       1.8480      0.00000
     10       2.2504      0.00000
     11       2.2573      0.00000
     12       2.6847      0.00000
     13       2.6997      0.00000
     14       2.7339      0.00000
     15       2.8407      0.00000
     16       2.8530      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.006   0.014  -0.002
 -0.003  -0.006  -0.338  -0.006   0.001
  0.007   0.014  -0.006  -0.327  -0.002
 -0.001  -0.002   0.001  -0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.125  -0.295   0.034
 -0.406   0.059  -0.018   0.043  -0.005
  0.125  -0.018   0.006  -0.013   0.002
 -0.295   0.043  -0.013   0.031  -0.004
  0.034  -0.005   0.002  -0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1279: real time      0.1280
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0163: real time      0.0164
    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      -2.53108    -0.02192    12.40080     0.73656    -6.36814    -1.74003
  Hartree     8.08025     8.41360    10.06402     0.09600    -0.82995    -0.22678
  E(xc)      -5.84441    -5.81314    -5.65826     0.00923    -0.07985    -0.02182
  Local     -15.07469   -16.99267   -26.48830    -0.55956     4.83781     1.32189
  n-local    -5.08445    -5.19531    -5.74382    -0.03270     0.28288     0.07730
  augment     0.25873     0.25154     0.21616    -0.00211     0.01829     0.00499
  Kinetic    20.14670    19.14433    14.18162    -0.29594     2.55887     0.69917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03920    -0.20382    -1.01804    -0.04851     0.41991     0.11473
  in kB      -0.06280    -0.32656    -1.63108    -0.07773     0.67277     0.18381
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.058      -0.264      -1.617      -0.061       0.702       0.192

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.207E+01 0.756E+01 -.179E+02   -.238E+01 -.870E+01 0.206E+02   0.468E+00 0.171E+01 -.405E+01   -.577E-06 -.729E-06 -.167E-04
   -.207E+01 -.756E+01 0.179E+02   0.238E+01 0.870E+01 -.206E+02   -.468E+00 -.171E+01 0.405E+01   -.353E-05 -.131E-04 0.312E-04
 -----------------------------------------------------------------------------------------------
   0.489E-05 0.167E-04 -.183E-04   0.000E+00 0.000E+00 0.000E+00   0.695E-06 0.225E-05 -.517E-06   -.411E-05 -.138E-04 0.145E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95764      4.84496      5.36629         0.156182      0.571581     -1.350611
      5.04236      5.15504      4.63371        -0.156181     -0.571575      1.350607
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000005     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351443 eV

  energy  without entropy=       -6.73351443  energy(sigma->0) =       -6.73351443
 d Force =-0.1761570E-05[-0.226E-03, 0.222E-03]  d Energy =-0.4329255E-06-0.133E-05
 d Force =-0.9171932E-05[ 0.340E-02,-0.342E-02]  d Ewald  =-0.9173346E-05 0.141E-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  =        -6.733514  see above
  kinetic energy EKIN   =         0.025105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.33 K)
  nose potential ES     =        -0.000848
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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      0.0761: real time      0.0762
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0105: real time      0.0106
     LOOP+:  cpu time      1.3338: real time      1.3356


--------------------------------------- Ionic step      140  -------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0764
    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
    CHARGE:  cpu time      0.1076: real time      0.1077
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4301

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6045901E-05  (-0.5220944E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.20117E-04    rms(broyden)= 0.20029E-04
  rms(prec ) = 0.44626E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780638
  -Hartree energ DENC   =       -26.55749049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630698
  PAW double counting   =        20.27719331      -20.32217854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14883233
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350826 eV

  energy without entropy =       -6.73350826  energy(sigma->0) =       -6.73350826


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    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      0.1655: real time      0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8589376E-06  (-0.9905182E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780638
  -Hartree energ DENC   =       -26.55763540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632413
  PAW double counting   =        20.27736440      -20.32235025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14870481
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350912 eV

  energy without entropy =       -6.73350912  energy(sigma->0) =       -6.73350912


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4174     alpha+bet : -0.0552

 val. band max:      -10.0743524031   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1912802033   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8830721998
 Fermi energy:        -9.9979113398

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1913      0.00000
      3       0.2097      0.00000
      4       0.9262      0.00000
      5       0.9295      0.00000
      6       1.3083      0.00000
      7       1.3517      0.00000
      8       1.3603      0.00000
      9       1.8052      0.00000
     10       2.2206      0.00000
     11       2.2246      0.00000
     12       2.6774      0.00000
     13       2.6880      0.00000
     14       2.7222      0.00000
     15       2.8123      0.00000
     16       2.8453      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.006   0.014  -0.002
 -0.003  -0.006  -0.339  -0.005   0.001
  0.007   0.014  -0.005  -0.327  -0.001
 -0.001  -0.002   0.001  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.119  -0.298   0.033
 -0.406   0.059  -0.017   0.043  -0.005
  0.119  -0.017   0.005  -0.013   0.001
 -0.298   0.043  -0.013   0.032  -0.003
  0.033  -0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1283: real time      0.1283
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    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      -2.54872    -0.25755    12.65407     0.67247    -6.13588    -1.67634
  Hartree     8.07795     8.38235    10.09771     0.08765    -0.79969    -0.21848
  E(xc)      -5.84460    -5.81604    -5.65508     0.00843    -0.07695    -0.02102
  Local     -15.06124   -16.81262   -26.68197    -0.51088     4.66140     1.27351
  n-local    -5.08369    -5.18493    -5.75504    -0.02985     0.27257     0.07447
  augment     0.25877     0.25222     0.21544    -0.00193     0.01763     0.00481
  Kinetic    20.15388    19.23856    14.08057    -0.27019     2.46557     0.67359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03790    -0.18827    -1.03455    -0.04430     0.40465     0.11055
  in kB      -0.06072    -0.30164    -1.65753    -0.07097     0.64832     0.17711
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.056      -0.239      -1.645      -0.054       0.676       0.185

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+01 0.722E+01 -.180E+02   -.227E+01 -.832E+01 0.207E+02   0.447E+00 0.164E+01 -.408E+01   -.885E-06 -.398E-05 -.305E-05
   -.197E+01 -.722E+01 0.180E+02   0.227E+01 0.832E+01 -.207E+02   -.447E+00 -.164E+01 0.408E+01   0.387E-05 0.156E-04 -.222E-04
 -----------------------------------------------------------------------------------------------
   -.315E-05 -.105E-04 0.334E-04   0.000E+00 0.000E+00 0.000E+00   -.433E-06 -.127E-05 0.388E-05   0.299E-05 0.116E-04 -.252E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.95952      4.85185      5.36934         0.149246      0.546267     -1.361977
      5.04048      5.14815      4.63066        -0.149247     -0.546267      1.361989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350912 eV

  energy  without entropy=       -6.73350912  energy(sigma->0) =       -6.73350912
 d Force =-0.1333836E-05[-0.224E-03, 0.221E-03]  d Energy =-0.5315285E-05 0.398E-05
 d Force =-0.9162682E-05[ 0.338E-02,-0.340E-02]  d Ewald  =-0.9164094E-05 0.141E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1534: real time      0.1534


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733509  see above
  kinetic energy EKIN   =         0.024930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.30 K)
  nose potential ES     =        -0.000668
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709212 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3317: real time      1.3333


--------------------------------------- Ionic step      141  -------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0764
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1219: real time      0.1219
    MIXING:  cpu time      0.1196: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4263: real time      0.4264

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5832725E-05  (-0.5176421E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.24256E-04    rms(broyden)= 0.24160E-04
  rms(prec ) = 0.66168E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781548
  -Hartree energ DENC   =       -26.55743701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632120
  PAW double counting   =        20.27906959      -20.32405626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14890186
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350243 eV

  energy without entropy =       -6.73350243  energy(sigma->0) =       -6.73350243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1184: real time      0.1185
    MIXING:  cpu time      0.1192: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      0.4174: real time      0.4175

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1539745E-05  (-0.3435730E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.17510E-04    rms(broyden)= 0.17503E-04
  rms(prec ) = 0.57000E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2047
  2.2047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781548
  -Hartree energ DENC   =       -26.55746148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631773
  PAW double counting   =        20.27895049      -20.32393684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14887578
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350397 eV

  energy without entropy =       -6.73350397  energy(sigma->0) =       -6.73350397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0653: real time      0.0658
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.1236: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.3967: real time      0.3972

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5151390E-05  (-0.5894346E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.96469E-05    rms(broyden)= 0.96455E-05
  rms(prec ) = 0.29274E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9129
  0.9443  2.8816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781548
  -Hartree energ DENC   =       -26.55769328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632565
  PAW double counting   =        20.27879393      -20.32377997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865736
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350912 eV

  energy without entropy =       -6.73350912  energy(sigma->0) =       -6.73350912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0555
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1112: real time      0.1112
    MIXING:  cpu time      0.1252: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4020: real time      0.4021

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2110367E-05  (-0.1806718E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.10541E-04    rms(broyden)= 0.10541E-04
  rms(prec ) = 0.17416E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7134
  7.5497  1.0319  2.5586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781548
  -Hartree energ DENC   =       -26.55781444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632939
  PAW double counting   =        20.27872215      -20.32370806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854218
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351123 eV

  energy without entropy =       -6.73351123  energy(sigma->0) =       -6.73351123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0575
    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      0.1146: real time      0.1146
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4035: real time      0.4036

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1219505E-05  (-0.2630397E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.12102E-05    rms(broyden)= 0.12101E-05
  rms(prec ) = 0.19201E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2542
  7.9692  2.7067  1.0264  1.3144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781548
  -Hartree energ DENC   =       -26.55789655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632971
  PAW double counting   =        20.27867618      -20.32366198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846171
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351245 eV

  energy without entropy =       -6.73351245  energy(sigma->0) =       -6.73351245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1725: real time      0.1726

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4449312E-08  (-0.7890577E-11)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781548
  -Hartree energ DENC   =       -26.55789607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632958
  PAW double counting   =        20.27867315      -20.32365897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846206
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351245 eV

  energy without entropy =       -6.73351245  energy(sigma->0) =       -6.73351245


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3848     alpha+bet : -0.0552

 val. band max:      -10.0742310316   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1664875940   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9077434376
 Fermi energy:        -9.9975995347

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1665      0.00000
      3       0.2087      0.00000
      4       0.9329      0.00000
      5       0.9371      0.00000
      6       1.3481      0.00000
      7       1.3788      0.00000
      8       1.3987      0.00000
      9       1.8595      0.00000
     10       2.2747      0.00000
     11       2.2775      0.00000
     12       2.6941      0.00000
     13       2.7020      0.00000
     14       2.7398      0.00000
     15       2.8458      0.00000
     16       2.8776      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.003   0.007  -0.001
 -4.033  -6.864  -0.005   0.014  -0.001
 -0.003  -0.005  -0.339  -0.005   0.001
  0.007   0.014  -0.005  -0.327  -0.001
 -0.001  -0.001   0.001  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.114  -0.300   0.031
 -0.406   0.059  -0.017   0.044  -0.005
  0.114  -0.017   0.005  -0.012   0.001
 -0.300   0.044  -0.012   0.032  -0.003
  0.031  -0.005   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1396: real time      0.1396
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1124: real time      0.1124
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1231: 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      -2.56563    -0.48349    12.89694     0.61101    -5.89519    -1.61034
  Hartree     8.07567     8.35229    10.12993     0.07964    -0.76832    -0.20988
  E(xc)      -5.84482    -5.81887    -5.65206     0.00766    -0.07393    -0.02019
  Local     -15.04828   -16.63987   -26.86755    -0.46418     4.47854     1.22337
  n-local    -5.08293    -5.17494    -5.76575    -0.02712     0.26188     0.07154
  augment     0.25881     0.25288     0.21473    -0.00175     0.01694     0.00463
  Kinetic    20.16054    19.32873    13.98346    -0.24550     2.36885     0.64707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03690    -0.17353    -1.05054    -0.04024     0.38876     0.10620
  in kB      -0.05912    -0.27803    -1.68316    -0.06447     0.62286     0.17015
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.054      -0.214      -1.672      -0.047       0.650       0.177

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+01 0.689E+01 -.182E+02   -.217E+01 -.793E+01 0.209E+02   0.427E+00 0.156E+01 -.412E+01   -.969E-07 -.475E-06 -.191E-06
   -.188E+01 -.689E+01 0.182E+02   0.217E+01 0.793E+01 -.209E+02   -.427E+00 -.156E+01 0.412E+01   0.538E-07 0.641E-07 0.208E-05
 -----------------------------------------------------------------------------------------------
   0.104E-06 0.620E-06 -.218E-05   0.000E+00 0.000E+00 0.000E+00   0.375E-07 0.401E-07 -.232E-06   -.431E-07 -.411E-06 0.189E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96142      4.85877      5.37224         0.142261      0.520726     -1.372679
      5.03858      5.14123      4.62776        -0.142261     -0.520726      1.372679
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351245 eV

  energy  without entropy=       -6.73351245  energy(sigma->0) =       -6.73351245
 d Force =-0.1066732E-05[-0.222E-03, 0.220E-03]  d Energy = 0.3333793E-05-0.440E-05
 d Force =-0.9104584E-05[ 0.336E-02,-0.337E-02]  d Ewald  =-0.9105988E-05 0.140E-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  =        -6.733512  see above
  kinetic energy EKIN   =         0.024770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.44 K)
  nose potential ES     =        -0.000503
  nose kinetic   EPS    =         0.000029
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0799: real time      0.0800
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0102: real time      0.0102
     LOOP+:  cpu time      2.9701: real time      2.9726


--------------------------------------- Ionic step      142  -------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0784
    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
    CHARGE:  cpu time      0.1129: real time      0.1129
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      0.4193: real time      0.4194

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3893809E-05  (-0.7232920E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.21659E-04    rms(broyden)= 0.21590E-04
  rms(prec ) = 0.82676E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782449
  -Hartree energ DENC   =       -26.55851445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635388
  PAW double counting   =        20.27961326      -20.32459839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14787378
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350855 eV

  energy without entropy =       -6.73350855  energy(sigma->0) =       -6.73350855


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5099757E-06  (-0.7722807E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782449
  -Hartree energ DENC   =       -26.55845470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635257
  PAW double counting   =        20.27968287      -20.32466813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14793259
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350906 eV

  energy without entropy =       -6.73350906  energy(sigma->0) =       -6.73350906


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3366
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3872     alpha+bet : -0.0552

 val. band max:      -10.0739662935   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1718457794   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9021205141
 Fermi energy:        -9.9973927595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1718      0.00000
      3       0.2050      0.00000
      4       0.9285      0.00000
      5       0.9350      0.00000
      6       1.3323      0.00000
      7       1.3750      0.00000
      8       1.3997      0.00000
      9       1.8710      0.00000
     10       2.2751      0.00000
     11       2.2801      0.00000
     12       2.6941      0.00000
     13       2.7017      0.00000
     14       2.7416      0.00000
     15       2.8401      0.00000
     16       2.8680      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.001
 -4.033  -6.864  -0.005   0.014  -0.001
 -0.002  -0.005  -0.339  -0.005   0.000
  0.007   0.014  -0.005  -0.327  -0.001
 -0.001  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.108  -0.302   0.030
 -0.406   0.059  -0.016   0.044  -0.004
  0.108  -0.016   0.004  -0.012   0.001
 -0.302   0.044  -0.012   0.033  -0.003
  0.030  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1365: real time      0.1366
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1226: 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      -2.58180    -0.69959    13.12921     0.55224    -5.64645    -1.54213
  Hartree     8.07345     8.32351    10.16072     0.07198    -0.73589    -0.20098
  E(xc)      -5.84506    -5.82160    -5.64920     0.00692    -0.07080    -0.01934
  Local     -15.03586   -16.47462   -27.04499    -0.41953     4.28955     1.17155
  n-local    -5.08219    -5.16538    -5.77598    -0.02451     0.25083     0.06851
  augment     0.25885     0.25352     0.21406    -0.00158     0.01622     0.00443
  Kinetic    20.16684    19.41493    13.89053    -0.22188     2.26888     0.61966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03601    -0.15949    -1.06591    -0.03636     0.37234     0.10169
  in kB      -0.05770    -0.25553    -1.70777    -0.05825     0.59655     0.16293
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.053      -0.191      -1.698      -0.041       0.622       0.170

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+01 0.655E+01 -.183E+02   -.206E+01 -.754E+01 0.210E+02   0.405E+00 0.148E+01 -.415E+01   0.201E-05 0.959E-05 -.722E-05
   -.179E+01 -.655E+01 0.183E+02   0.206E+01 0.754E+01 -.210E+02   -.405E+00 -.148E+01 0.415E+01   -.305E-05 -.143E-04 0.154E-04
 -----------------------------------------------------------------------------------------------
   0.121E-05 0.705E-05 -.536E-05   0.000E+00 0.000E+00 0.000E+00   0.302E-06 0.174E-05 -.781E-06   -.104E-05 -.469E-05 0.818E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96333      4.86572      5.37500         0.135234      0.495049     -1.382797
      5.03667      5.13428      4.62500        -0.135233     -0.495045      1.382799
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000004      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350906 eV

  energy  without entropy=       -6.73350906  energy(sigma->0) =       -6.73350906
 d Force =-0.1291465E-05[-0.221E-03, 0.219E-03]  d Energy =-0.3388282E-05 0.210E-05
 d Force =-0.8999026E-05[ 0.333E-02,-0.335E-02]  d Ewald  =-0.9010299E-05 0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1565: real time      0.1565


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733509  see above
  kinetic energy EKIN   =         0.024628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.80 K)
  nose potential ES     =        -0.000356
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3435: real time      1.3451


--------------------------------------- Ionic step      143  -------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0781
    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      0.1094: real time      0.1094
    MIXING:  cpu time      0.1230: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4262: real time      0.4264

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2073321E-06  (-0.4433824E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.28631E-04    rms(broyden)= 0.28555E-04
  rms(prec ) = 0.45446E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783334
  -Hartree energ DENC   =       -26.55823934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635129
  PAW double counting   =        20.28142688      -20.32641200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14815537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350876 eV

  energy without entropy =       -6.73350876  energy(sigma->0) =       -6.73350876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1652067E-06  (-0.2340506E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783334
  -Hartree energ DENC   =       -26.55814544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634057
  PAW double counting   =        20.28124049      -20.32622554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823876
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350893 eV

  energy without entropy =       -6.73350893  energy(sigma->0) =       -6.73350893


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3856     alpha+bet : -0.0552

 val. band max:      -10.0741193808   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1689681093   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9051512715
 Fermi energy:        -9.9975659437

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1690      0.00000
      3       0.2074      0.00000
      4       0.9323      0.00000
      5       0.9373      0.00000
      6       1.3443      0.00000
      7       1.3669      0.00000
      8       1.4004      0.00000
      9       1.8685      0.00000
     10       2.2753      0.00000
     11       2.2823      0.00000
     12       2.6969      0.00000
     13       2.7064      0.00000
     14       2.7439      0.00000
     15       2.8388      0.00000
     16       2.8645      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.001
 -4.033  -6.864  -0.005   0.014  -0.001
 -0.002  -0.005  -0.339  -0.005   0.000
  0.007   0.014  -0.005  -0.327  -0.001
 -0.001  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.103  -0.304   0.028
 -0.406   0.059  -0.015   0.044  -0.004
  0.103  -0.015   0.004  -0.011   0.001
 -0.304   0.044  -0.011   0.033  -0.003
  0.028  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0113: real time      0.0113
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1144: real time      0.1144
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1215: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.59722    -0.90567    13.35072     0.49619    -5.39000    -1.47182
  Hartree     8.07145     8.29618    10.19019     0.06467    -0.70247    -0.19182
  E(xc)      -5.84523    -5.82414    -5.64643     0.00622    -0.06760    -0.01846
  Local     -15.02411   -16.31715   -27.21437    -0.37695     4.09474     1.11813
  n-local    -5.08153    -5.15629    -5.78578    -0.02202     0.23944     0.06539
  augment     0.25890     0.25412     0.21341    -0.00142     0.01549     0.00423
  Kinetic    20.17310    19.49733    13.80214    -0.19937     2.16585     0.59141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03491    -0.14588    -1.08037    -0.03267     0.35545     0.09706
  in kB      -0.05593    -0.23372    -1.73095    -0.05234     0.56949     0.15551
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.051      -0.169      -1.722      -0.035       0.594       0.162

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E+01 0.621E+01 -.184E+02   -.195E+01 -.715E+01 0.212E+02   0.384E+00 0.141E+01 -.417E+01   0.165E-05 0.936E-05 0.214E-05
   -.169E+01 -.621E+01 0.184E+02   0.195E+01 0.715E+01 -.212E+02   -.384E+00 -.141E+01 0.417E+01   0.119E-05 0.440E-05 0.115E-05
 -----------------------------------------------------------------------------------------------
   -.249E-05 -.110E-04 -.420E-05   0.000E+00 0.000E+00 0.000E+00   -.886E-06 -.383E-05 -.271E-06   0.284E-05 0.138E-04 0.329E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96524      4.87271      5.37761         0.128185      0.469304     -1.392485
      5.03476      5.12729      4.62239        -0.128185     -0.469305      1.392484
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350893 eV

  energy  without entropy=       -6.73350893  energy(sigma->0) =       -6.73350893
 d Force =-0.1524992E-05[-0.220E-03, 0.217E-03]  d Energy =-0.1374370E-06-0.139E-05
 d Force =-0.8847461E-05[ 0.332E-02,-0.333E-02]  d Ewald  =-0.8848828E-05 0.137E-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  =        -6.733509  see above
  kinetic energy EKIN   =         0.024506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.38 K)
  nose potential ES     =        -0.000229
  nose kinetic   EPS    =         0.000016
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
    WAVPRE:  cpu time      0.0748: real time      0.0748
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3354: real time      1.3373


--------------------------------------- Ionic step      144  -------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1134: real time      0.1134
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4289: real time      0.4290

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1666232E-05  (-0.4269145E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.11875E-04    rms(broyden)= 0.11684E-04
  rms(prec ) = 0.15598E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784200
  -Hartree energ DENC   =       -26.55795001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633108
  PAW double counting   =        20.28186928      -20.32685515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843072
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350710 eV

  energy without entropy =       -6.73350710  energy(sigma->0) =       -6.73350710


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1663: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8788047E-07  (-0.4137934E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784200
  -Hartree energ DENC   =       -26.55798603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633740
  PAW double counting   =        20.28205092      -20.32703691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840100
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350718 eV

  energy without entropy =       -6.73350718  energy(sigma->0) =       -6.73350718


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3862     alpha+bet : -0.0552

 val. band max:      -10.0742005011   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1681026125   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9060978886
 Fermi energy:        -9.9976549955

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1681      0.00000
      3       0.2088      0.00000
      4       0.9330      0.00000
      5       0.9369      0.00000
      6       1.3530      0.00000
      7       1.3666      0.00000
      8       1.3965      0.00000
      9       1.8649      0.00000
     10       2.2660      0.00000
     11       2.2791      0.00000
     12       2.6963      0.00000
     13       2.7060      0.00000
     14       2.7399      0.00000
     15       2.8412      0.00000
     16       2.8631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.001
 -4.033  -6.864  -0.004   0.014  -0.001
 -0.002  -0.004  -0.339  -0.005   0.000
  0.007   0.014  -0.005  -0.326  -0.001
 -0.001  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.097  -0.306   0.026
 -0.406   0.059  -0.014   0.045  -0.004
  0.097  -0.014   0.003  -0.011   0.001
 -0.306   0.045  -0.011   0.034  -0.003
  0.026  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1252: real time      0.1252
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1141: real time      0.1141
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1230: real time      0.1231
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61188    -1.10158    13.56130     0.44291    -5.12618    -1.39948
  Hartree     8.06952     8.27017    10.21819     0.05773    -0.66809    -0.18239
  E(xc)      -5.84541    -5.82658    -5.64379     0.00555    -0.06428    -0.01755
  Local     -15.01293   -16.16742   -27.37538    -0.33648     3.89432     1.06318
  n-local    -5.08089    -5.14765    -5.79509    -0.01965     0.22772     0.06217
  augment     0.25894     0.25468     0.21280    -0.00127     0.01473     0.00402
  Kinetic    20.17901    19.57565    13.71805    -0.17796     2.05984     0.56234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03390    -0.13300    -1.09417    -0.02916     0.33807     0.09230
  in kB      -0.05432    -0.21309    -1.75305    -0.04673     0.54165     0.14787
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.049      -0.148      -1.745      -0.029       0.565       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
 -----------------------------------------------------------------------------------------------
   0.160E+01 0.587E+01 -.185E+02   -.184E+01 -.675E+01 0.213E+02   0.363E+00 0.133E+01 -.420E+01   0.117E-05 0.447E-05 -.185E-04
   -.160E+01 -.587E+01 0.185E+02   0.184E+01 0.675E+01 -.213E+02   -.363E+00 -.133E+01 0.420E+01   -.174E-05 -.703E-05 -.340E-06
 -----------------------------------------------------------------------------------------------
   -.675E-06 -.203E-05 0.189E-04   0.000E+00 0.000E+00 0.000E+00   0.867E-07 0.444E-06 0.253E-05   -.565E-06 -.256E-05 -.188E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96716      4.87972      5.38007         0.121098      0.443408     -1.401634
      5.03284      5.12028      4.61993        -0.121100     -0.443412      1.401636
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000004      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350718 eV

  energy  without entropy=       -6.73350718  energy(sigma->0) =       -6.73350718
 d Force =-0.1909774E-05[-0.220E-03, 0.216E-03]  d Energy =-0.1743558E-05-0.166E-06
 d Force =-0.8651477E-05[ 0.330E-02,-0.332E-02]  d Ewald  =-0.8662688E-05 0.112E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733507  see above
  kinetic energy EKIN   =         0.024405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.21 K)
  nose potential ES     =        -0.000124
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.994
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3311: real time      1.3327


--------------------------------------- Ionic step      145  -------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0774
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1154: real time      0.1154
    MIXING:  cpu time      0.1193: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4207: real time      0.4208

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6244744E-05  (-0.3020718E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.14995E-04    rms(broyden)= 0.14883E-04
  rms(prec ) = 0.35143E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785042
  -Hartree energ DENC   =       -26.55767859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632810
  PAW double counting   =        20.28267571      -20.32766228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14870062
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350085 eV

  energy without entropy =       -6.73350085  energy(sigma->0) =       -6.73350085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1803: real time      0.1804

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6360115E-06  (-0.1623913E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785042
  -Hartree energ DENC   =       -26.55767482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632373
  PAW double counting   =        20.28266915      -20.32765540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14870099
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350149 eV

  energy without entropy =       -6.73350149  energy(sigma->0) =       -6.73350149


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4152     alpha+bet : -0.0552

 val. band max:      -10.0743504973   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1892389065   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8851115908
 Fermi energy:        -9.9978906886

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1892      0.00000
      3       0.2101      0.00000
      4       0.9262      0.00000
      5       0.9278      0.00000
      6       1.3107      0.00000
      7       1.3548      0.00000
      8       1.3644      0.00000
      9       1.8102      0.00000
     10       2.2235      0.00000
     11       2.2266      0.00000
     12       2.6805      0.00000
     13       2.6868      0.00000
     14       2.7200      0.00000
     15       2.8145      0.00000
     16       2.8484      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.001
 -4.033  -6.864  -0.004   0.014  -0.001
 -0.002  -0.004  -0.340  -0.004   0.000
  0.007   0.014  -0.004  -0.326  -0.001
 -0.001  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.091  -0.308   0.025
 -0.406   0.059  -0.013   0.045  -0.004
  0.091  -0.013   0.003  -0.010   0.001
 -0.308   0.045  -0.010   0.034  -0.003
  0.025  -0.004   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1337: real time      0.1337
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1200: 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      -2.62576    -1.28719    13.76081     0.39244    -4.85531    -1.32522
  Hartree     8.06771     8.24554    10.24474     0.05115    -0.63279    -0.17272
  E(xc)      -5.84557    -5.82888    -5.64128     0.00492    -0.06088    -0.01662
  Local     -15.00235   -16.02558   -27.52793    -0.29814     3.68856     1.00676
  n-local    -5.08030    -5.13947    -5.80392    -0.01741     0.21569     0.05888
  augment     0.25898     0.25519     0.21222    -0.00113     0.01396     0.00381
  Kinetic    20.18463    19.64986    13.63843    -0.15768     1.95100     0.53251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03291    -0.12077    -1.10720    -0.02584     0.32023     0.08740
  in kB      -0.05273    -0.19350    -1.77393    -0.04140     0.51307     0.14004
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.048      -0.128      -1.767      -0.023       0.535       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
 -----------------------------------------------------------------------------------------------
   0.151E+01 0.552E+01 -.186E+02   -.173E+01 -.636E+01 0.215E+02   0.342E+00 0.125E+01 -.423E+01   -.119E-05 -.549E-05 -.123E-05
   -.151E+01 -.552E+01 0.186E+02   0.173E+01 0.636E+01 -.215E+02   -.342E+00 -.125E+01 0.423E+01   -.501E-06 -.136E-05 -.758E-05
 -----------------------------------------------------------------------------------------------
   0.994E-06 0.465E-05 0.783E-05   0.000E+00 0.000E+00 0.000E+00   0.188E-06 0.164E-05 0.130E-05   -.169E-05 -.684E-05 -.881E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.96909      4.88677      5.38239         0.113984      0.417407     -1.410277
      5.03091      5.11323      4.61761        -0.113985     -0.417408      1.410277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350149 eV

  energy  without entropy=       -6.73350149  energy(sigma->0) =       -6.73350149
 d Force =-0.2531379E-05[-0.220E-03, 0.214E-03]  d Energy =-0.5696613E-05 0.317E-05
 d Force =-0.8412496E-05[ 0.329E-02,-0.331E-02]  d Ewald  =-0.8413802E-05 0.131E-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  =        -6.733501  see above
  kinetic energy EKIN   =         0.024326
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.29 K)
  nose potential ES     =        -0.000043
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0741: real time      0.0741
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3392: real time      1.3407


--------------------------------------- Ionic step      146  -------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0752
    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
    CHARGE:  cpu time      0.1149: real time      0.1149
    MIXING:  cpu time      0.1206: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4188: real time      0.4190

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6336590E-05  (-0.2988403E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.19765E-04    rms(broyden)= 0.19672E-04
  rms(prec ) = 0.52930E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785855
  -Hartree energ DENC   =       -26.55741656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630669
  PAW double counting   =        20.28297476      -20.32796047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14894391
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349451 eV

  energy without entropy =       -6.73349451  energy(sigma->0) =       -6.73349451


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0561
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1129: real time      0.1132
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4160: real time      0.4163

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1154440E-05  (-0.4275616E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.14514E-04    rms(broyden)= 0.14507E-04
  rms(prec ) = 0.45824E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5155
  2.5155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785855
  -Hartree energ DENC   =       -26.55748460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631061
  PAW double counting   =        20.28285106      -20.32783689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14888083
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349567 eV

  energy without entropy =       -6.73349567  energy(sigma->0) =       -6.73349567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1104: real time      0.1104
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.3991: real time      0.3992

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4262363E-05  (-0.5297203E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.11602E-04    rms(broyden)= 0.11601E-04
  rms(prec ) = 0.22165E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7945
  0.8625  2.7266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785855
  -Hartree energ DENC   =       -26.55782247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633390
  PAW double counting   =        20.28251644      -20.32750301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14856976
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349993 eV

  energy without entropy =       -6.73349993  energy(sigma->0) =       -6.73349993


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1729: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8029834E-06  (-0.3313509E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785855
  -Hartree energ DENC   =       -26.55786282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633382
  PAW double counting   =        20.28249033      -20.32747673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853031
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350073 eV

  energy without entropy =       -6.73350073  energy(sigma->0) =       -6.73350073


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.4058     alpha+bet : -0.0552

 val. band max:      -10.0742651570   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1821738630   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8920912940
 Fermi energy:        -9.9977287978

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1822      0.00000
      3       0.2094      0.00000
      4       0.9280      0.00000
      5       0.9299      0.00000
      6       1.3243      0.00000
      7       1.3651      0.00000
      8       1.3693      0.00000
      9       1.8239      0.00000
     10       2.2420      0.00000
     11       2.2449      0.00000
     12       2.6857      0.00000
     13       2.6904      0.00000
     14       2.7270      0.00000
     15       2.8210      0.00000
     16       2.8615      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.001
 -4.033  -6.864  -0.004   0.014  -0.001
 -0.002  -0.004  -0.340  -0.004   0.000
  0.007   0.014  -0.004  -0.326  -0.001
 -0.001  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.085  -0.310   0.023
 -0.406   0.059  -0.012   0.045  -0.003
  0.085  -0.012   0.003  -0.010   0.001
 -0.310   0.045  -0.010   0.034  -0.003
  0.023  -0.003   0.001  -0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1312: real time      0.1312
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1245: real time      0.1245
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.63886    -1.46236    13.94908     0.34482    -4.57770    -1.24910
  Hartree     8.06595     8.22225    10.26972     0.04494    -0.59661    -0.16279
  E(xc)      -5.84574    -5.83108    -5.63895     0.00432    -0.05740    -0.01566
  Local     -14.99232   -15.89166   -27.67181    -0.26195     3.47765     0.94894
  n-local    -5.07971    -5.13172    -5.81223    -0.01530     0.20336     0.05549
  augment     0.25901     0.25567     0.21167    -0.00099     0.01317     0.00359
  Kinetic    20.18981    19.71980    13.56317    -0.13854     1.83945     0.50192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03212    -0.10936    -1.11960    -0.02270     0.30192     0.08238
  in kB      -0.05147    -0.17522    -1.79379    -0.03637     0.48373     0.13199
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.046      -0.109      -1.787      -0.018       0.504       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
 -----------------------------------------------------------------------------------------------
   0.141E+01 0.518E+01 -.188E+02   -.163E+01 -.596E+01 0.216E+02   0.320E+00 0.117E+01 -.425E+01   0.340E-06 -.459E-06 -.190E-04
   -.141E+01 -.518E+01 0.188E+02   0.163E+01 0.596E+01 -.216E+02   -.320E+00 -.117E+01 0.425E+01   -.216E-05 -.851E-05 0.858E-05
 -----------------------------------------------------------------------------------------------
   0.110E-05 0.588E-05 0.121E-04   0.000E+00 0.000E+00 0.000E+00   0.518E-06 0.248E-05 0.159E-05   -.182E-05 -.897E-05 -.104E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97103      4.89385      5.38457         0.106839      0.391290     -1.418332
      5.02897      5.10615      4.61543        -0.106839     -0.391290      1.418336
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350073 eV

  energy  without entropy=       -6.73350073  energy(sigma->0) =       -6.73350073
 d Force =-0.2974230E-05[-0.219E-03, 0.213E-03]  d Energy =-0.7528152E-06-0.222E-05
 d Force =-0.8131950E-05[ 0.328E-02,-0.330E-02]  d Ewald  =-0.8133212E-05 0.126E-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  =        -6.733501  see above
  kinetic energy EKIN   =         0.024270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.64 K)
  nose potential ES     =         0.000013
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    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      2.1502: real time      2.1524


--------------------------------------- Ionic step      147  -------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    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      0.1120: real time      0.1120
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4205: real time      0.4207

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2136899E-05  (-0.4385592E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.16103E-04    rms(broyden)= 0.16012E-04
  rms(prec ) = 0.62513E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786636
  -Hartree energ DENC   =       -26.55842966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635141
  PAW double counting   =        20.28149749      -20.32648257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14798725
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349779 eV

  energy without entropy =       -6.73349779  energy(sigma->0) =       -6.73349779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0584: real time      0.0584
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1820: real time      0.1821

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2429142E-06  (-0.1179352E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786636
  -Hartree energ DENC   =       -26.55838202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635077
  PAW double counting   =        20.28159738      -20.32658270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14803426
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349804 eV

  energy without entropy =       -6.73349804  energy(sigma->0) =       -6.73349804


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3366
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3853     alpha+bet : -0.0552

 val. band max:      -10.0740171302   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1696119871   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9044051430
 Fermi energy:        -9.9974430127

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1696      0.00000
      3       0.2068      0.00000
      4       0.9308      0.00000
      5       0.9348      0.00000
      6       1.3373      0.00000
      7       1.3718      0.00000
      8       1.4013      0.00000
      9       1.8713      0.00000
     10       2.2795      0.00000
     11       2.2833      0.00000
     12       2.6993      0.00000
     13       2.7043      0.00000
     14       2.7432      0.00000
     15       2.8408      0.00000
     16       2.8681      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.001
 -4.033  -6.864  -0.004   0.014  -0.001
 -0.002  -0.004  -0.340  -0.004   0.000
  0.007   0.014  -0.004  -0.326  -0.001
 -0.001  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.080  -0.311   0.022
 -0.406   0.059  -0.012   0.045  -0.003
  0.080  -0.012   0.002  -0.009   0.001
 -0.311   0.045  -0.009   0.035  -0.002
  0.022  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1346: real time      0.1346
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1228: real time      0.1228
    FORHAR:  cpu time      0.0159: real time      0.0159
    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      -2.65117    -1.62695    14.12598     0.30008    -4.29365    -1.17122
  Hartree     8.06425     8.20032    10.29316     0.03911    -0.55958    -0.15264
  E(xc)      -5.84592    -5.83315    -5.63677     0.00376    -0.05384    -0.01469
  Local     -14.98286   -15.76578   -27.80693    -0.22796     3.26185     0.88977
  n-local    -5.07915    -5.12443    -5.82002    -0.01331     0.19075     0.05203
  augment     0.25904     0.25612     0.21115    -0.00086     0.01235     0.00336
  Kinetic    20.19459    19.78543    13.49237    -0.12056     1.72530     0.47062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03147    -0.09871    -1.13132    -0.01975     0.28317     0.07723
  in kB      -0.05042    -0.15815    -1.81258    -0.03164     0.45368     0.12374
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.045      -0.091      -1.807      -0.013       0.473       0.129

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+01 0.483E+01 -.188E+02   -.152E+01 -.556E+01 0.217E+02   0.299E+00 0.110E+01 -.427E+01   0.172E-05 0.706E-05 -.131E-04
   -.132E+01 -.483E+01 0.188E+02   0.152E+01 0.556E+01 -.217E+02   -.299E+00 -.110E+01 0.427E+01   -.247E-05 -.108E-04 0.183E-04
 -----------------------------------------------------------------------------------------------
   0.115E-05 0.429E-05 -.523E-05   0.000E+00 0.000E+00 0.000E+00   0.379E-06 0.107E-05 -.332E-06   -.752E-06 -.371E-05 0.516E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97298      4.90096      5.38660         0.099663      0.365096     -1.425801
      5.02702      5.09904      4.61340        -0.099662     -0.365094      1.425801
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349804 eV

  energy  without entropy=       -6.73349804  energy(sigma->0) =       -6.73349804
 d Force =-0.2819670E-05[-0.218E-03, 0.213E-03]  d Energy =-0.2696968E-05-0.123E-06
 d Force =-0.7811409E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.7812626E-05 0.122E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733498  see above
  kinetic energy EKIN   =         0.024239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.28 K)
  nose potential ES     =         0.000043
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0761: real time      0.0761
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3576: real time      1.3593


--------------------------------------- Ionic step      148  -------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0654: 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      0.1151: real time      0.1151
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4297: real time      0.4299

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1760080E-05  (-0.2907146E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.16375E-04    rms(broyden)= 0.16229E-04
  rms(prec ) = 0.42134E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787383
  -Hartree energ DENC   =       -26.55822072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634342
  PAW double counting   =        20.28111745      -20.32610336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14819309
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349603 eV

  energy without entropy =       -6.73349603  energy(sigma->0) =       -6.73349603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0554
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1840536E-06  (-0.6490918E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787383
  -Hartree energ DENC   =       -26.55817873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634071
  PAW double counting   =        20.28095298      -20.32593875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823268
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349622 eV

  energy without entropy =       -6.73349622  energy(sigma->0) =       -6.73349622


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3367
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3825     alpha+bet : -0.0552

 val. band max:      -10.0741163404   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1665152606   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9076010799
 Fermi energy:        -9.9975056166

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1665      0.00000
      3       0.2078      0.00000
      4       0.9317      0.00000
      5       0.9351      0.00000
      6       1.3418      0.00000
      7       1.3815      0.00000
      8       1.4019      0.00000
      9       1.8736      0.00000
     10       2.2791      0.00000
     11       2.2828      0.00000
     12       2.7002      0.00000
     13       2.7046      0.00000
     14       2.7411      0.00000
     15       2.8468      0.00000
     16       2.8742      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.002   0.007  -0.000
 -4.033  -6.864  -0.003   0.015  -0.001
 -0.002  -0.003  -0.340  -0.004   0.000
  0.007   0.015  -0.004  -0.326  -0.001
 -0.000  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.074  -0.313   0.020
 -0.406   0.059  -0.011   0.046  -0.003
  0.074  -0.011   0.002  -0.008   0.001
 -0.313   0.046  -0.008   0.035  -0.002
  0.020  -0.003   0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1394: real time      0.1394
    FORLOC:  cpu time      0.0094: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1120: real time      0.1120
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -2.66267    -1.78082    14.29136     0.25825    -4.00344    -1.09164
  Hartree     8.06274     8.17990    10.31514     0.03366    -0.52176    -0.14227
  E(xc)      -5.84605    -5.83505    -5.63470     0.00324    -0.05020    -0.01369
  Local     -14.97409   -15.64819   -27.93337    -0.19619     3.04139     0.82931
  n-local    -5.07865    -5.11764    -5.82733    -0.01146     0.17786     0.04850
  augment     0.25908     0.25655     0.21066    -0.00074     0.01150     0.00313
  Kinetic    20.19922    19.84692    13.42635    -0.10376     1.60869     0.43865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03067    -0.08859    -1.14214    -0.01700     0.26403     0.07199
  in kB      -0.04914    -0.14194    -1.82991    -0.02723     0.42303     0.11534
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.044      -0.074      -1.825      -0.009       0.441       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
 -----------------------------------------------------------------------------------------------
   0.122E+01 0.448E+01 -.189E+02   -.141E+01 -.516E+01 0.218E+02   0.277E+00 0.102E+01 -.430E+01   0.228E-05 0.111E-04 -.230E-04
   -.122E+01 -.448E+01 0.189E+02   0.141E+01 0.516E+01 -.218E+02   -.277E+00 -.102E+01 0.430E+01   0.442E-06 0.220E-05 0.198E-05
 -----------------------------------------------------------------------------------------------
   -.299E-05 -.136E-04 0.288E-04   0.000E+00 0.000E+00 0.000E+00   -.374E-06 -.260E-05 0.237E-05   0.272E-05 0.133E-04 -.210E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97494      4.90810      5.38849         0.092456      0.338815     -1.432807
      5.02506      5.09190      4.61151        -0.092456     -0.338818      1.432817
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.000010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349622 eV

  energy  without entropy=       -6.73349622  energy(sigma->0) =       -6.73349622
 d Force =-0.2074411E-05[-0.217E-03, 0.213E-03]  d Energy =-0.1818941E-05-0.255E-06
 d Force =-0.7452502E-05[ 0.327E-02,-0.329E-02]  d Ewald  =-0.7463495E-05 0.110E-07
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733496  see above
  kinetic energy EKIN   =         0.024234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.22 K)
  nose potential ES     =         0.000047
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3393: real time      1.3410


--------------------------------------- Ionic step      149  -------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0744
    SETDIJ:  cpu time      0.0652: real time      0.0652
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1066: real time      0.1066
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4184: real time      0.4185

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9325987E-06  (-0.2318303E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.28145E-04    rms(broyden)= 0.28074E-04
  rms(prec ) = 0.31302E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788088
  -Hartree energ DENC   =       -26.55779724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631576
  PAW double counting   =        20.27833738      -20.32332244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859586
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349510 eV

  energy without entropy =       -6.73349510  energy(sigma->0) =       -6.73349510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1833614E-06  (-0.2703384E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788088
  -Hartree energ DENC   =       -26.55780131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631615
  PAW double counting   =        20.27874829      -20.32373352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14859221
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349528 eV

  energy without entropy =       -6.73349528  energy(sigma->0) =       -6.73349528


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4014     alpha+bet : -0.0552

 val. band max:      -10.0742961034   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1796793232   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8946167802
 Fermi energy:        -9.9978128125

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1797      0.00000
      3       0.2086      0.00000
      4       0.9280      0.00000
      5       0.9314      0.00000
      6       1.3416      0.00000
      7       1.3596      0.00000
      8       1.3707      0.00000
      9       1.8380      0.00000
     10       2.2497      0.00000
     11       2.2523      0.00000
     12       2.6865      0.00000
     13       2.6942      0.00000
     14       2.7309      0.00000
     15       2.8375      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
 -2.341  -4.033  -0.002   0.007  -0.000
 -4.033  -6.864  -0.003   0.015  -0.001
 -0.002  -0.003  -0.340  -0.003   0.000
  0.007   0.015  -0.003  -0.326  -0.001
 -0.000  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.068  -0.314   0.019
 -0.406   0.059  -0.010   0.046  -0.003
  0.068  -0.010   0.002  -0.008   0.000
 -0.314   0.046  -0.008   0.035  -0.002
  0.019  -0.003   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1314: real time      0.1314
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1235: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67336    -1.92385    14.44508     0.21938    -3.70733    -1.01045
  Hartree     8.06137     8.16094    10.33563     0.02859    -0.48318    -0.13169
  E(xc)      -5.84615    -5.83681    -5.63274     0.00275    -0.04649    -0.01267
  Local     -14.96597   -15.53891   -28.05097    -0.16666     2.81645     0.76763
  n-local    -5.07820    -5.11135    -5.83415    -0.00973     0.16470     0.04489
  augment     0.25911     0.25697     0.21021    -0.00063     0.01064     0.00290
  Kinetic    20.20362    19.90420    13.36503    -0.08814     1.48972     0.40603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02983    -0.07906    -1.15216    -0.01443     0.24451     0.06664
  in kB      -0.04779    -0.12666    -1.84597    -0.02312     0.39175     0.10677
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.043      -0.058      -1.842      -0.004       0.408       0.111

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+01 0.413E+01 -.190E+02   -.130E+01 -.476E+01 0.219E+02   0.255E+00 0.937E+00 -.431E+01   -.486E-05 -.210E-04 0.576E-04
   -.113E+01 -.413E+01 0.190E+02   0.130E+01 0.476E+01 -.219E+02   -.255E+00 -.937E+00 0.431E+01   -.287E-05 -.133E-04 0.463E-05
 -----------------------------------------------------------------------------------------------
   0.693E-05 0.324E-04 -.871E-04   0.000E+00 0.000E+00 0.000E+00   0.921E-06 0.590E-05 -.785E-05   -.773E-05 -.342E-04 0.622E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97691      4.91528      5.39024         0.085217      0.312427     -1.439356
      5.02309      5.08472      4.60976        -0.085217     -0.312423      1.439323
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000004     -0.000033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349528 eV

  energy  without entropy=       -6.73349528  energy(sigma->0) =       -6.73349528
 d Force =-0.1097184E-05[-0.216E-03, 0.214E-03]  d Energy =-0.9332909E-06-0.164E-06
 d Force =-0.7056586E-05[ 0.327E-02,-0.329E-02]  d Ewald  =-0.7047807E-05-0.878E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1578: real time      0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.024254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.46 K)
  nose potential ES     =         0.000024
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0777: real time      0.0777
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3282: real time      1.3298


--------------------------------------- Ionic step      150  -------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0774
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4409: real time      0.4410

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5845641E-05  (-0.1692308E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.17252E-04    rms(broyden)= 0.17138E-04
  rms(prec ) = 0.46265E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788750
  -Hartree energ DENC   =       -26.55760586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632671
  PAW double counting   =        20.27818093      -20.32316768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14879729
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348926 eV

  energy without entropy =       -6.73348926  energy(sigma->0) =       -6.73348926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0435: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1659: real time      0.1661

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9557738E-06  (-0.6467324E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788750
  -Hartree energ DENC   =       -26.55765764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632934
  PAW double counting   =        20.27799024      -20.32297685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14874924
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349021 eV

  energy without entropy =       -6.73349021  energy(sigma->0) =       -6.73349021


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3370       2 -41.3369
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4197     alpha+bet : -0.0552

 val. band max:      -10.0743746183   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1929536062   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8814210121
 Fermi energy:        -9.9979311888

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1930      0.00000
      3       0.2110      0.00000
      4       0.9257      0.00000
      5       0.9261      0.00000
      6       1.3018      0.00000
      7       1.3516      0.00000
      8       1.3606      0.00000
      9       1.8003      0.00000
     10       2.2183      0.00000
     11       2.2233      0.00000
     12       2.6810      0.00000
     13       2.6845      0.00000
     14       2.7186      0.00000
     15       2.8072      0.00000
     16       2.8456      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.003   0.015  -0.001
 -0.001  -0.003  -0.340  -0.003   0.000
  0.007   0.015  -0.003  -0.325  -0.001
 -0.000  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.062  -0.316   0.017
 -0.406   0.059  -0.009   0.046  -0.002
  0.062  -0.009   0.001  -0.007   0.000
 -0.316   0.046  -0.007   0.036  -0.002
  0.017  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1355: real time      0.1355
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1136
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1211: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68322    -2.05587    14.58697     0.18351    -3.40560    -0.92771
  Hartree     8.06008     8.14343    10.35451     0.02392    -0.44385    -0.12091
  E(xc)      -5.84629    -5.83847    -5.63099     0.00230    -0.04271    -0.01163
  Local     -14.95846   -15.43802   -28.15946    -0.13941     2.58723     0.70478
  n-local    -5.07778    -5.10552    -5.84043    -0.00814     0.15130     0.04122
  augment     0.25915     0.25738     0.20980    -0.00052     0.00978     0.00266
  Kinetic    20.20760    19.95697    13.30840    -0.07373     1.36848     0.37278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02916    -0.07035    -1.16145    -0.01207     0.22462     0.06119
  in kB      -0.04672    -0.11272    -1.86085    -0.01933     0.35988     0.09803
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.042      -0.044      -1.857      -0.000       0.375       0.102

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+01 0.378E+01 -.191E+02   -.119E+01 -.435E+01 0.220E+02   0.234E+00 0.857E+00 -.433E+01   0.251E-05 0.107E-04 -.394E-04
   -.103E+01 -.378E+01 0.191E+02   0.119E+01 0.435E+01 -.220E+02   -.234E+00 -.857E+00 0.433E+01   0.223E-05 0.107E-04 -.283E-04
 -----------------------------------------------------------------------------------------------
   -.527E-05 -.226E-04 0.911E-04   0.000E+00 0.000E+00 0.000E+00   -.493E-06 -.295E-05 0.863E-05   0.474E-05 0.213E-04 -.677E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.97889      4.92249      5.39185         0.077920      0.285843     -1.445263
      5.02111      5.07751      4.60815        -0.077921     -0.285847      1.445295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000004      0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349021 eV

  energy  without entropy=       -6.73349021  energy(sigma->0) =       -6.73349021
 d Force =-0.3658556E-06[-0.216E-03, 0.215E-03]  d Energy =-0.5073229E-05 0.471E-05
 d Force =-0.6624711E-05[ 0.328E-02,-0.329E-02]  d Ewald  =-0.6625753E-05 0.104E-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  =        -6.733490  see above
  kinetic energy EKIN   =         0.024300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.99 K)
  nose potential ES     =        -0.000026
  nose kinetic   EPS    =         0.000005
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0799: real time      0.0799
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3536: real time      1.3558


--------------------------------------- Ionic step      151  -------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    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      0.1094: real time      0.1094
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4164: real time      0.4165

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8959857E-06  (-0.1604053E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.23331E-04    rms(broyden)= 0.23238E-04
  rms(prec ) = 0.52793E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789366
  -Hartree energ DENC   =       -26.55748675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631120
  PAW double counting   =        20.27490473      -20.31989060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14890703
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348836 eV

  energy without entropy =       -6.73348836  energy(sigma->0) =       -6.73348836


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0583: real time      0.0583
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1214: real time      0.1214
    MIXING:  cpu time      0.1215: real time      0.1216
    --------------------------------------------
      LOOP:  cpu time      0.4242: real time      0.4244

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1030663E-05  (-0.1997883E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.15106E-04    rms(broyden)= 0.15099E-04
  rms(prec ) = 0.43180E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1490
  2.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789366
  -Hartree energ DENC   =       -26.55753495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631284
  PAW double counting   =        20.27502716      -20.32001308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14886145
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348939 eV

  energy without entropy =       -6.73348939  energy(sigma->0) =       -6.73348939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    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      0.1213: real time      0.1213
    MIXING:  cpu time      0.1236: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4088: real time      0.4089

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2494089E-05  (-0.2203311E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.94008E-05    rms(broyden)= 0.93998E-05
  rms(prec ) = 0.27837E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4955
  1.0074  1.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789366
  -Hartree energ DENC   =       -26.55771031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632399
  PAW double counting   =        20.27531123      -20.32029751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14869936
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349188 eV

  energy without entropy =       -6.73349188  energy(sigma->0) =       -6.73349188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1653: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9032614E-06  (-0.3083578E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789366
  -Hartree energ DENC   =       -26.55776080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632533
  PAW double counting   =        20.27526967      -20.32025589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14865119
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349279 eV

  energy without entropy =       -6.73349279  energy(sigma->0) =       -6.73349279


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4105     alpha+bet : -0.0552

 val. band max:      -10.0743255961   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1856619905   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8886636057
 Fermi energy:        -9.9978057546

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1857      0.00000
      3       0.2104      0.00000
      4       0.9268      0.00000
      5       0.9271      0.00000
      6       1.3150      0.00000
      7       1.3604      0.00000
      8       1.3693      0.00000
      9       1.8162      0.00000
     10       2.2333      0.00000
     11       2.2379      0.00000
     12       2.6856      0.00000
     13       2.6876      0.00000
     14       2.7220      0.00000
     15       2.8156      0.00000
     16       2.8586      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.003   0.015  -0.001
 -0.001  -0.003  -0.340  -0.003   0.000
  0.007   0.015  -0.003  -0.325  -0.001
 -0.000  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.057  -0.317   0.015
 -0.406   0.059  -0.008   0.046  -0.002
  0.057  -0.008   0.001  -0.006   0.000
 -0.317   0.046  -0.006   0.036  -0.002
  0.015  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1366: real time      0.1366
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1134
    FORHAR:  cpu time      0.0161: 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      -2.69224    -2.17674    14.71687     0.15068    -3.09852    -0.84350
  Hartree     8.05887     8.12736    10.37175     0.01964    -0.40383    -0.10993
  E(xc)      -5.84640    -5.83997    -5.62937     0.00189    -0.03886    -0.01058
  Local     -14.95155   -15.34561   -28.25873    -0.11447     2.35393     0.64080
  n-local    -5.07738    -5.10018    -5.84616    -0.00668     0.13766     0.03748
  augment     0.25918     0.25775     0.20942    -0.00043     0.00890     0.00242
  Kinetic    20.21117    20.00522    13.25648    -0.06054     1.24507     0.33894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02860    -0.06243    -1.17000    -0.00991     0.20436     0.05563
  in kB      -0.04582    -0.10002    -1.87455    -0.01588     0.32743     0.08914
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.041      -0.030      -1.872       0.003       0.342       0.093

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.933E+00 0.343E+01 -.192E+02   -.107E+01 -.394E+01 0.221E+02   0.212E+00 0.777E+00 -.435E+01   0.696E-06 0.235E-05 -.185E-04
   -.933E+00 -.343E+01 0.192E+02   0.107E+01 0.394E+01 -.221E+02   -.212E+00 -.777E+00 0.435E+01   0.112E-05 0.471E-05 -.198E-04
 -----------------------------------------------------------------------------------------------
   -.240E-05 -.939E-05 0.515E-04   0.000E+00 0.000E+00 0.000E+00   -.182E-06 -.890E-06 0.477E-05   0.181E-05 0.707E-05 -.384E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98087      4.92975      5.39332         0.070574      0.259070     -1.450642
      5.01913      5.07025      4.60668        -0.070574     -0.259073      1.450660
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000003      0.000018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349279 eV

  energy  without entropy=       -6.73349279  energy(sigma->0) =       -6.73349279
 d Force =-0.3348235E-06[-0.217E-03, 0.216E-03]  d Energy = 0.2576255E-05-0.291E-05
 d Force =-0.6158032E-05[ 0.329E-02,-0.330E-02]  d Ewald  =-0.6159006E-05 0.975E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733493  see above
  kinetic energy EKIN   =         0.024370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.80 K)
  nose potential ES     =        -0.000100
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0108: real time      0.0109
     LOOP+:  cpu time      2.1598: real time      2.1617


--------------------------------------- Ionic step      152  -------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1185: real time      0.1185
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      0.4380: real time      0.4381

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9097500E-06  (-0.2531348E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.21996E-04    rms(broyden)= 0.21931E-04
  rms(prec ) = 0.69799E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789932
  -Hartree energ DENC   =       -26.55855081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636354
  PAW double counting   =        20.27286203      -20.31784801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14790530
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349279 eV

  energy without entropy =       -6.73349279  energy(sigma->0) =       -6.73349279


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2764393E-06  (-0.1285450E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789932
  -Hartree energ DENC   =       -26.55845815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635655
  PAW double counting   =        20.27264403      -20.31762984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14799141
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349307 eV

  energy without entropy =       -6.73349307  energy(sigma->0) =       -6.73349307


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3366
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3858     alpha+bet : -0.0552

 val. band max:      -10.0739957047   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1703753104   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9036203943
 Fermi energy:        -9.9974137781

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1704      0.00000
      3       0.2068      0.00000
      4       0.9300      0.00000
      5       0.9331      0.00000
      6       1.3344      0.00000
      7       1.3724      0.00000
      8       1.4018      0.00000
      9       1.8712      0.00000
     10       2.2807      0.00000
     11       2.2833      0.00000
     12       2.6994      0.00000
     13       2.7032      0.00000
     14       2.7415      0.00000
     15       2.8402      0.00000
     16       2.8694      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.002   0.015  -0.001
 -0.001  -0.002  -0.340  -0.002   0.000
  0.007   0.015  -0.002  -0.325  -0.001
 -0.000  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.051  -0.318   0.014
 -0.406   0.059  -0.007   0.046  -0.002
  0.051  -0.007   0.001  -0.006   0.000
 -0.318   0.046  -0.006   0.036  -0.002
  0.014  -0.002   0.000  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1474: real time      0.1474
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.70041    -2.28628    14.83459     0.12093    -2.78636    -0.75790
  Hartree     8.05770     8.11272    10.38729     0.01576    -0.36314    -0.09878
  E(xc)      -5.84654    -5.84138    -5.62794     0.00152    -0.03494    -0.00950
  Local     -14.94523   -15.26180   -28.34856    -0.09187     2.11678     0.57577
  n-local    -5.07699    -5.09531    -5.85133    -0.00536     0.12379     0.03367
  augment     0.25921     0.25807     0.20907    -0.00035     0.00800     0.00218
  Kinetic    20.21423    20.04880    13.20928    -0.04858     1.11964     0.30454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02828    -0.05543    -1.17787    -0.00795     0.18376     0.04999
  in kB      -0.04532    -0.08881    -1.88716    -0.01274     0.29442     0.08009
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.040      -0.018      -1.885       0.007       0.307       0.084

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.835E+00 0.307E+01 -.192E+02   -.961E+00 -.353E+01 0.221E+02   0.189E+00 0.696E+00 -.436E+01   0.366E-05 0.158E-04 -.551E-04
   -.835E+00 -.307E+01 0.192E+02   0.961E+00 0.353E+01 -.221E+02   -.189E+00 -.696E+00 0.436E+01   -.179E-06 -.310E-06 0.222E-05
 -----------------------------------------------------------------------------------------------
   -.463E-05 -.173E-04 0.788E-04   0.000E+00 0.000E+00 0.000E+00   -.634E-06 -.203E-05 0.649E-05   0.348E-05 0.155E-04 -.529E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98287      4.93704      5.39464         0.063195      0.232128     -1.455403
      5.01713      5.06296      4.60536        -0.063197     -0.232132      1.455435
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000004      0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349307 eV

  energy  without entropy=       -6.73349307  energy(sigma->0) =       -6.73349307
 d Force =-0.7704313E-06[-0.218E-03, 0.217E-03]  d Energy = 0.2829279E-06-0.105E-05
 d Force =-0.5657870E-05[ 0.330E-02,-0.331E-02]  d Ewald  =-0.5658770E-05 0.900E-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  =        -6.733493  see above
  kinetic energy EKIN   =         0.024463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.88 K)
  nose potential ES     =        -0.000200
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.006
    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      1.3544: real time      1.3561


--------------------------------------- Ionic step      153  -------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0765
    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      0.1173: real time      0.1174
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4324: real time      0.4325

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1355970E-05  (-0.1631758E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.45087E-04    rms(broyden)= 0.45030E-04
  rms(prec ) = 0.75424E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790445
  -Hartree energ DENC   =       -26.55813938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631535
  PAW double counting   =        20.26828000      -20.31326323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827504
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349144 eV

  energy without entropy =       -6.73349144  energy(sigma->0) =       -6.73349144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0426: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1651

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2754352E-06  (-0.9565269E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790445
  -Hartree energ DENC   =       -26.55819628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632893
  PAW double counting   =        20.26893395      -20.31391829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823089
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349171 eV

  energy without entropy =       -6.73349171  energy(sigma->0) =       -6.73349171


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3837     alpha+bet : -0.0552

 val. band max:      -10.0741154455   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1680330034   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9060824421
 Fermi energy:        -9.9975154025

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1680      0.00000
      3       0.2076      0.00000
      4       0.9308      0.00000
      5       0.9335      0.00000
      6       1.3380      0.00000
      7       1.3788      0.00000
      8       1.4019      0.00000
      9       1.8732      0.00000
     10       2.2806      0.00000
     11       2.2832      0.00000
     12       2.7011      0.00000
     13       2.7042      0.00000
     14       2.7410      0.00000
     15       2.8429      0.00000
     16       2.8724      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.002   0.015  -0.001
 -0.001  -0.002  -0.341  -0.002   0.000
  0.007   0.015  -0.002  -0.325  -0.001
 -0.000  -0.001   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.045  -0.319   0.012
 -0.406   0.059  -0.007   0.046  -0.002
  0.045  -0.007   0.001  -0.005   0.000
 -0.319   0.046  -0.005   0.036  -0.001
  0.012  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1354
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1141: real time      0.1141
    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      -2.70772    -2.38432    14.93994     0.09432    -2.46943    -0.67099
  Hartree     8.05676     8.09972    10.40132     0.01229    -0.32184    -0.08745
  E(xc)      -5.84659    -5.84256    -5.62660     0.00118    -0.03096    -0.00841
  Local     -14.93967   -15.18688   -28.42915    -0.07165     1.87601     0.50975
  n-local    -5.07669    -5.09099    -5.85600    -0.00418     0.10971     0.02981
  augment     0.25924     0.25834     0.20877    -0.00027     0.00710     0.00193
  Kinetic    20.21724    20.08804    13.16726    -0.03790     0.99228     0.26962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02768    -0.04890    -1.18472    -0.00621     0.16287     0.04426
  in kB      -0.04435    -0.07834    -1.89814    -0.00995     0.26095     0.07091
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.039      -0.007      -1.896       0.010       0.272       0.074

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.737E+00 0.271E+01 -.193E+02   -.849E+00 -.312E+01 0.222E+02   0.167E+00 0.615E+00 -.438E+01   -.546E-05 -.222E-04 0.103E-03
   -.737E+00 -.271E+01 0.193E+02   0.849E+00 0.312E+01 -.222E+02   -.167E+00 -.615E+00 0.438E+01   -.409E-05 -.182E-04 0.580E-04
 -----------------------------------------------------------------------------------------------
   0.124E-04 0.514E-04 -.218E-03   0.000E+00 0.000E+00 0.000E+00   0.190E-05 0.810E-05 -.185E-04   -.955E-05 -.404E-04 0.161E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98488      4.94436      5.39582         0.055795      0.205064     -1.459877
      5.01512      5.05564      4.60418        -0.055790     -0.205045      1.459802
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000019     -0.000075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349171 eV

  energy  without entropy=       -6.73349171  energy(sigma->0) =       -6.73349171
 d Force =-0.1468801E-05[-0.220E-03, 0.217E-03]  d Energy =-0.1356974E-05-0.112E-06
 d Force =-0.5125602E-05[ 0.331E-02,-0.332E-02]  d Ewald  =-0.5126420E-05 0.818E-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  =        -6.733492  see above
  kinetic energy EKIN   =         0.024577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.20 K)
  nose potential ES     =        -0.000321
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 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      0.0767: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3402: real time      1.3420


--------------------------------------- Ionic step      154  -------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1239: real time      0.1241
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      0.4305: real time      0.4308

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1158785E-05  (-0.1379247E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.60676E-04    rms(broyden)= 0.60642E-04
  rms(prec ) = 0.78517E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790901
  -Hartree energ DENC   =       -26.55834819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637222
  PAW double counting   =        20.26874338      -20.31373172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14812140
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349028 eV

  energy without entropy =       -6.73349028  energy(sigma->0) =       -6.73349028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1801: real time      0.1801

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8875890E-07  (-0.3838856E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790901
  -Hartree energ DENC   =       -26.55819633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635229
  PAW double counting   =        20.26816138      -20.31314845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14825471
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349037 eV

  energy without entropy =       -6.73349037  energy(sigma->0) =       -6.73349037


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3365
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3819     alpha+bet : -0.0552

 val. band max:      -10.0741273543   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1654345627   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9086927916
 Fermi energy:        -9.9975263616

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1654      0.00000
      3       0.2090      0.00000
      4       0.9331      0.00000
      5       0.9353      0.00000
      6       1.3451      0.00000
      7       1.3793      0.00000
      8       1.4026      0.00000
      9       1.8721      0.00000
     10       2.2809      0.00000
     11       2.2838      0.00000
     12       2.7026      0.00000
     13       2.7055      0.00000
     14       2.7418      0.00000
     15       2.8465      0.00000
     16       2.8725      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.002   0.015  -0.000
 -0.001  -0.002  -0.341  -0.002   0.000
  0.007   0.015  -0.002  -0.325  -0.001
 -0.000  -0.000   0.000  -0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.039  -0.320   0.011
 -0.406   0.059  -0.006   0.047  -0.002
  0.039  -0.006   0.001  -0.004   0.000
 -0.320   0.047  -0.004   0.037  -0.001
  0.011  -0.002   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1375: real time      0.1376
    FORLOC:  cpu time      0.0105: real time      0.0105
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1135
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1204: real time      0.1204
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71414    -2.47068    15.03273     0.07090    -2.14803    -0.58285
  Hartree     8.05590     8.08825    10.41364     0.00924    -0.27995    -0.07596
  E(xc)      -5.84671    -5.84367    -5.62546     0.00089    -0.02694    -0.00731
  Local     -14.93477   -15.12088   -28.50006    -0.05386     1.63185     0.44279
  n-local    -5.07640    -5.08717    -5.86009    -0.00314     0.09543     0.02589
  augment     0.25927     0.25857     0.20850    -0.00021     0.00617     0.00167
  Kinetic    20.21977    20.12252    13.13018    -0.02848     0.86315     0.23421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02734    -0.04332    -1.19082    -0.00467     0.14168     0.03844
  in kB      -0.04380    -0.06941    -1.90791    -0.00748     0.22700     0.06159
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.038       0.003      -1.906       0.012       0.237       0.064

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.639E+00 0.235E+01 -.193E+02   -.735E+00 -.271E+01 0.223E+02   0.145E+00 0.534E+00 -.439E+01   0.853E-05 0.353E-04 -.178E-03
   -.639E+00 -.235E+01 0.194E+02   0.735E+00 0.271E+01 -.223E+02   -.145E+00 -.534E+00 0.439E+01   0.565E-05 0.242E-04 -.931E-04
 -----------------------------------------------------------------------------------------------
   -.133E-04 -.559E-04 0.370E-03   0.000E+00 0.000E+00 0.000E+00   -.120E-05 -.673E-05 0.335E-04   0.142E-04 0.595E-04 -.271E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98690      4.95173      5.39686         0.048368      0.177871     -1.463572
      5.01310      5.04827      4.60314        -0.048368     -0.177875      1.463704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000003      0.000132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349037 eV

  energy  without entropy=       -6.73349037  energy(sigma->0) =       -6.73349037
 d Force =-0.1874445E-05[-0.221E-03, 0.217E-03]  d Energy =-0.1345461E-05-0.529E-06
 d Force =-0.4562746E-05[ 0.333E-02,-0.334E-02]  d Ewald  =-0.4563484E-05 0.738E-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  =        -6.733490  see above
  kinetic energy EKIN   =         0.024711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.76 K)
  nose potential ES     =        -0.000464
  nose kinetic   EPS    =         0.000027
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0006: real time      0.0012
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.008
    WAVPRE:  cpu time      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3556: real time      1.3575


--------------------------------------- Ionic step      155  -------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0767
    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      0.1203: real time      0.1204
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      0.4241: real time      0.4242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4859510E-05  (-0.8623634E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.52241E-04    rms(broyden)= 0.52180E-04
  rms(prec ) = 0.72495E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791298
  -Hartree energ DENC   =       -26.55751619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629872
  PAW double counting   =        20.26499411      -20.30997884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14888263
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348542 eV

  energy without entropy =       -6.73348542  energy(sigma->0) =       -6.73348542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1794: real time      0.1795

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5293627E-06  (-0.3549403E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791298
  -Hartree energ DENC   =       -26.55760452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630822
  PAW double counting   =        20.26515096      -20.31013627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14880375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348595 eV

  energy without entropy =       -6.73348595  energy(sigma->0) =       -6.73348595


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3371
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4156     alpha+bet : -0.0552

 val. band max:      -10.0744018760   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1898454488   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8845564272
 Fermi energy:        -9.9979355854

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1898      0.00000
      3       0.2104      0.00000
      4       0.9254      0.00000
      5       0.9256      0.00000
      6       1.3103      0.00000
      7       1.3549      0.00000
      8       1.3633      0.00000
      9       1.8101      0.00000
     10       2.2260      0.00000
     11       2.2294      0.00000
     12       2.6831      0.00000
     13       2.6846      0.00000
     14       2.7188      0.00000
     15       2.8133      0.00000
     16       2.8495      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.002   0.015  -0.000
 -0.001  -0.002  -0.341  -0.002   0.000
  0.007   0.015  -0.002  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.033  -0.320   0.009
 -0.406   0.059  -0.005   0.047  -0.001
  0.033  -0.005   0.000  -0.004   0.000
 -0.320   0.047  -0.004   0.037  -0.001
  0.009  -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      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1217: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71968    -2.54515    15.11274     0.05071    -1.82250    -0.49357
  Hartree     8.05524     8.07843    10.42436     0.00661    -0.23753    -0.06433
  E(xc)      -5.84672    -5.84454    -5.62441     0.00064    -0.02286    -0.00619
  Local     -14.93060   -15.06401   -28.56137    -0.03852     1.38456     0.37497
  n-local    -5.07619    -5.08391    -5.86367    -0.00225     0.08097     0.02193
  augment     0.25929     0.25875     0.20826    -0.00015     0.00524     0.00141
  Kinetic    20.22219    20.15246    13.09838    -0.02037     0.73235     0.19833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02672    -0.03823    -1.19596    -0.00334     0.12023     0.03255
  in kB      -0.04280    -0.06124    -1.91615    -0.00536     0.19262     0.05216
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.012      -1.915       0.015       0.201       0.055

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+00 0.199E+01 -.194E+02   -.621E+00 -.229E+01 0.223E+02   0.122E+00 0.452E+00 -.440E+01   -.535E-05 -.211E-04 0.175E-03
   -.540E+00 -.199E+01 0.194E+02   0.621E+00 0.229E+01 -.223E+02   -.122E+00 -.452E+00 0.440E+01   -.406E-05 -.164E-04 0.103E-03
 -----------------------------------------------------------------------------------------------
   0.122E-04 0.492E-04 -.380E-03   0.000E+00 0.000E+00 0.000E+00   0.160E-05 0.741E-05 -.347E-04   -.942E-05 -.375E-04 0.278E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.98893      4.95914      5.39775         0.040901      0.150588     -1.467141
      5.01107      5.04086      4.60225        -0.040896     -0.150569      1.467005
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000019     -0.000137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348595 eV

  energy  without entropy=       -6.73348595  energy(sigma->0) =       -6.73348595
 d Force =-0.1786541E-05[-0.222E-03, 0.219E-03]  d Energy =-0.4418906E-05 0.263E-05
 d Force =-0.3971056E-05[ 0.335E-02,-0.336E-02]  d Ewald  =-0.3971699E-05 0.643E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1566: real time      0.1566


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733486  see above
  kinetic energy EKIN   =         0.024865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.54 K)
  nose potential ES     =        -0.000626
  nose kinetic   EPS    =         0.000034
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709213 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.009
    WAVPRE:  cpu time      0.0757: real time      0.0757
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3469: real time      1.3484


--------------------------------------- Ionic step      156  -------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0777
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1122: real time      0.1123
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4202: real time      0.4203

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9343748E-05  (-0.9921901E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.47005E-04    rms(broyden)= 0.46942E-04
  rms(prec ) = 0.90290E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791633
  -Hartree energ DENC   =       -26.55738194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632149
  PAW double counting   =        20.26354577      -20.30853290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14903125
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347608 eV

  energy without entropy =       -6.73347608  energy(sigma->0) =       -6.73347608


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0661: real time      0.0662
     EDDAV:  cpu time      0.0497: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4113: real time      0.4115

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1805419E-05  (-0.8206580E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.29736E-04    rms(broyden)= 0.29731E-04
  rms(prec ) = 0.70231E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3232
  2.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791633
  -Hartree energ DENC   =       -26.55741389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631752
  PAW double counting   =        20.26351050      -20.30849721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14899757
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347788 eV

  energy without entropy =       -6.73347788  energy(sigma->0) =       -6.73347788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0567
    SETDIJ:  cpu time      0.0655: real time      0.0656
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1107: real time      0.1107
    MIXING:  cpu time      0.1232: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.3995: real time      0.3996

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4190675E-05  (-0.4597883E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.17310E-04    rms(broyden)= 0.17309E-04
  rms(prec ) = 0.45378E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4512
  1.0596  1.8427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791633
  -Hartree energ DENC   =       -26.55756370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631768
  PAW double counting   =        20.26344138      -20.30842768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14885251
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348207 eV

  energy without entropy =       -6.73348207  energy(sigma->0) =       -6.73348207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0580: real time      0.0580
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1805

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8716923E-06  (-0.3678942E-09)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791633
  -Hartree energ DENC   =       -26.55761664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632047
  PAW double counting   =        20.26341971      -20.30840608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14880317
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348294 eV

  energy without entropy =       -6.73348294  energy(sigma->0) =       -6.73348294


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4178     alpha+bet : -0.0552

 val. band max:      -10.0744015834   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1913903529   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8830112305
 Fermi energy:        -9.9979223052

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1914      0.00000
      3       0.2116      0.00000
      4       0.9246      0.00000
      5       0.9258      0.00000
      6       1.3016      0.00000
      7       1.3540      0.00000
      8       1.3657      0.00000
      9       1.8021      0.00000
     10       2.2201      0.00000
     11       2.2265      0.00000
     12       2.6832      0.00000
     13       2.6847      0.00000
     14       2.7167      0.00000
     15       2.8084      0.00000
     16       2.8517      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.001   0.007  -0.000
 -4.033  -6.864  -0.001   0.015  -0.000
 -0.001  -0.001  -0.341  -0.001   0.000
  0.007   0.015  -0.001  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.027  -0.321   0.007
 -0.406   0.059  -0.004   0.047  -0.001
  0.027  -0.004   0.000  -0.003   0.000
 -0.321   0.047  -0.003   0.037  -0.001
  0.007  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1328: real time      0.1328
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0164: real time      0.0165
    MIXING:  cpu time      0.1222: real time      0.1222
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72431    -2.60754    15.17976     0.03382    -1.49317    -0.40324
  Hartree     8.05463     8.07014    10.43326     0.00441    -0.19460    -0.05255
  E(xc)      -5.84679    -5.84533    -5.62359     0.00042    -0.01872    -0.00506
  Local     -14.92707   -15.01633   -28.61259    -0.02569     1.13436     0.30634
  n-local    -5.07599    -5.08115    -5.86662    -0.00150     0.06634     0.01792
  augment     0.25932     0.25892     0.20807    -0.00010     0.00429     0.00115
  Kinetic    20.22403    20.17737    13.07160    -0.01359     0.60000     0.16203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02643    -0.03417    -1.20037    -0.00223     0.09849     0.02659
  in kB      -0.04235    -0.05475    -1.92320    -0.00357     0.15780     0.04260
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.019      -1.922       0.017       0.165       0.045

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.440E+00 0.163E+01 -.194E+02   -.507E+00 -.188E+01 0.224E+02   0.999E-01 0.369E+00 -.441E+01   -.503E-06 -.230E-05 0.202E-04
   -.440E+00 -.163E+01 0.194E+02   0.507E+00 0.188E+01 -.224E+02   -.999E-01 -.369E+00 0.441E+01   0.107E-06 0.559E-06 0.577E-05
 -----------------------------------------------------------------------------------------------
   0.854E-06 0.364E-05 -.432E-04   0.000E+00 0.000E+00 0.000E+00   0.400E-07 0.279E-06 -.321E-05   -.395E-06 -.175E-05 0.260E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99098      4.96658      5.39850         0.033368      0.123180     -1.469830
      5.00902      5.03342      4.60150        -0.033367     -0.123178      1.469810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348294 eV

  energy  without entropy=       -6.73348294  energy(sigma->0) =       -6.73348294
 d Force =-0.1187065E-05[-0.223E-03, 0.220E-03]  d Energy =-0.3005326E-05 0.182E-05
 d Force =-0.3352470E-05[ 0.337E-02,-0.338E-02]  d Ewald  =-0.3353020E-05 0.550E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733483  see above
  kinetic energy EKIN   =         0.025035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.52 K)
  nose potential ES     =        -0.000804
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709211 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0785: real time      0.0785
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0094: real time      0.0095
     LOOP+:  cpu time      2.1550: real time      2.1568


--------------------------------------- Ionic step      157  -------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0763
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1234: real time      0.1234
    MIXING:  cpu time      0.1240: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      0.4327: real time      0.4328

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4246220E-05  (-0.1620514E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.29994E-04    rms(broyden)= 0.29929E-04
  rms(prec ) = 0.78299E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791904
  -Hartree energ DENC   =       -26.55849996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635004
  PAW double counting   =        20.26127011      -20.30625529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14795669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348632 eV

  energy without entropy =       -6.73348632  energy(sigma->0) =       -6.73348632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0435: real time      0.0435
       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) :-0.2574975E-06  (-0.1683816E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791904
  -Hartree energ DENC   =       -26.55845301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635043
  PAW double counting   =        20.26131015      -20.30629558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14800403
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348658 eV

  energy without entropy =       -6.73348658  energy(sigma->0) =       -6.73348658


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3365       2 -41.3366
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3847     alpha+bet : -0.0552

 val. band max:      -10.0740020151   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1694472860   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9045547291
 Fermi energy:        -9.9974028675

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1694      0.00000
      3       0.2071      0.00000
      4       0.9297      0.00000
      5       0.9318      0.00000
      6       1.3345      0.00000
      7       1.3767      0.00000
      8       1.4023      0.00000
      9       1.8728      0.00000
     10       2.2822      0.00000
     11       2.2839      0.00000
     12       2.7004      0.00000
     13       2.7031      0.00000
     14       2.7399      0.00000
     15       2.8413      0.00000
     16       2.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.000   0.007  -0.000
 -4.033  -6.864  -0.001   0.015  -0.000
 -0.000  -0.001  -0.341  -0.001   0.000
  0.007   0.015  -0.001  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.021  -0.322   0.006
 -0.406   0.059  -0.003   0.047  -0.001
  0.021  -0.003   0.000  -0.002   0.000
 -0.322   0.047  -0.002   0.037  -0.001
  0.006  -0.001   0.000  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1415: real time      0.1416
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1211: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72801    -2.65765    15.23357     0.02027    -1.16041    -0.31197
  Hartree     8.05403     8.06338    10.44029     0.00264    -0.15123    -0.04066
  E(xc)      -5.84688    -5.84600    -5.62296     0.00025    -0.01455    -0.00391
  Local     -14.92415   -14.97792   -28.65354    -0.01540     0.88155     0.23700
  n-local    -5.07579    -5.07890    -5.86896    -0.00090     0.05155     0.01386
  augment     0.25933     0.25907     0.20791    -0.00005     0.00333     0.00089
  Kinetic    20.22526    20.19716    13.04990    -0.00814     0.46628     0.12536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02644    -0.03112    -1.20405    -0.00133     0.07653     0.02057
  in kB      -0.04237    -0.04986    -1.92910    -0.00213     0.12261     0.03295
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.025      -1.929       0.018       0.129       0.035

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.340E+00 0.126E+01 -.195E+02   -.391E+00 -.146E+01 0.224E+02   0.772E-01 0.287E+00 -.441E+01   -.270E-05 -.856E-05 0.554E-04
   -.340E+00 -.126E+01 0.195E+02   0.391E+00 0.146E+01 -.224E+02   -.772E-01 -.287E+00 0.441E+01   -.299E-05 -.101E-04 0.922E-04
 -----------------------------------------------------------------------------------------------
   0.449E-05 0.156E-04 -.195E-03   0.000E+00 0.000E+00 0.000E+00   0.481E-06 0.164E-05 -.194E-04   -.569E-05 -.186E-04 0.148E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99303      4.97407      5.39910         0.025777      0.095635     -1.471920
      5.00697      5.02593      4.60090        -0.025778     -0.095636      1.471854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348658 eV

  energy  without entropy=       -6.73348658  energy(sigma->0) =       -6.73348658
 d Force =-0.1497537E-06[-0.223E-03, 0.223E-03]  d Energy = 0.3632025E-05-0.378E-05
 d Force =-0.2709155E-05[ 0.340E-02,-0.340E-02]  d Ewald  =-0.2709603E-05 0.448E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1572: real time      0.1572


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733487  see above
  kinetic energy EKIN   =         0.025221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.67 K)
  nose potential ES     =        -0.000995
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0769: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3519: real time      1.3538


--------------------------------------- Ionic step      158  -------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0767
    SETDIJ:  cpu time      0.0657: real time      0.0658
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1212: real time      0.1213
    MIXING:  cpu time      0.1187: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      0.4253: real time      0.4257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2961323E-06  (-0.1442934E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.53636E-04    rms(broyden)= 0.53581E-04
  rms(prec ) = 0.10904E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792109
  -Hartree energ DENC   =       -26.55867366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636133
  PAW double counting   =        20.25992366      -20.30490873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14779613
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348602 eV

  energy without entropy =       -6.73348602  energy(sigma->0) =       -6.73348602


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1725: real time      0.1725

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4245259E-06  (-0.1926337E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792109
  -Hartree energ DENC   =       -26.55858769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635743
  PAW double counting   =        20.25998843      -20.30497366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14787847
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348645 eV

  energy without entropy =       -6.73348645  energy(sigma->0) =       -6.73348645


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3364
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3873     alpha+bet : -0.0552

 val. band max:      -10.0739392326   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1723247210   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9016145116
 Fermi energy:        -9.9973650207

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1723      0.00000
      3       0.2061      0.00000
      4       0.9284      0.00000
      5       0.9310      0.00000
      6       1.3302      0.00000
      7       1.3711      0.00000
      8       1.4013      0.00000
      9       1.8710      0.00000
     10       2.2809      0.00000
     11       2.2828      0.00000
     12       2.6983      0.00000
     13       2.7018      0.00000
     14       2.7398      0.00000
     15       2.8371      0.00000
     16       2.8682      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.000   0.007  -0.000
 -4.033  -6.864  -0.001   0.015  -0.000
 -0.000  -0.001  -0.341  -0.001   0.000
  0.007   0.015  -0.001  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.015  -0.322   0.004
 -0.406   0.059  -0.002   0.047  -0.001
  0.015  -0.002   0.000  -0.002   0.000
 -0.322   0.047  -0.002   0.037  -0.000
  0.004  -0.001   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1390: real time      0.1391
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1124: real time      0.1124
    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      -2.73077    -2.69528    15.27397     0.01013    -0.82461    -0.21985
  Hartree     8.05365     8.05836    10.44564     0.00132    -0.10747    -0.02865
  E(xc)      -5.84692    -5.84647    -5.62247     0.00013    -0.01034    -0.00276
  Local     -14.92202   -14.94915   -28.68439    -0.00769     0.62645     0.16702
  n-local    -5.07566    -5.07723    -5.87074    -0.00045     0.03664     0.00977
  augment     0.25934     0.25919     0.20780    -0.00002     0.00237     0.00063
  Kinetic    20.22633    20.21216    13.03373    -0.00407     0.33136     0.08835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02631    -0.02867    -1.20672    -0.00066     0.05439     0.01450
  in kB      -0.04215    -0.04593    -1.93338    -0.00106     0.08715     0.02323
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.029      -1.933       0.020       0.092       0.024

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.239E+00 0.897E+00 -.195E+02   -.275E+00 -.103E+01 0.224E+02   0.543E-01 0.204E+00 -.442E+01   0.523E-05 0.197E-04 -.165E-03
   -.239E+00 -.898E+00 0.195E+02   0.275E+00 0.103E+01 -.224E+02   -.543E-01 -.204E+00 0.442E+01   0.304E-05 0.106E-04 -.120E-03
 -----------------------------------------------------------------------------------------------
   -.102E-04 -.421E-04 0.378E-03   0.000E+00 0.000E+00 0.000E+00   -.228E-05 -.895E-05 0.347E-04   0.827E-05 0.303E-04 -.285E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99509      4.98159      5.39955         0.018134      0.067897     -1.473447
      5.00491      5.01841      4.60045        -0.018138     -0.067918      1.473574
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000021      0.000128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348645 eV

  energy  without entropy=       -6.73348645  energy(sigma->0) =       -6.73348645
 d Force = 0.4928665E-06[-0.225E-03, 0.226E-03]  d Energy =-0.1291039E-06 0.622E-06
 d Force =-0.2043567E-05[ 0.343E-02,-0.343E-02]  d Ewald  =-0.2043905E-05 0.338E-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  =        -6.733486  see above
  kinetic energy EKIN   =         0.025418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.97 K)
  nose potential ES     =        -0.001196
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0739: real time      0.0739
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      1.3383: real time      1.3400


--------------------------------------- Ionic step      159  -------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0740
    SETDIJ:  cpu time      0.0653: real time      0.0653
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1166: real time      0.1166
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4194: real time      0.4195

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1906811E-05  (-0.1013692E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.10712E-03    rms(broyden)= 0.10709E-03
  rms(prec ) = 0.14303E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792245
  -Hartree energ DENC   =       -26.55830191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634559
  PAW double counting   =        20.25956547      -20.30455111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14815485
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348793 eV

  energy without entropy =       -6.73348793  energy(sigma->0) =       -6.73348793


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1269082E-06  (-0.7683255E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792245
  -Hartree energ DENC   =       -26.55824880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634230
  PAW double counting   =        20.25956903      -20.30455462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14820482
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348806 eV

  energy without entropy =       -6.73348806  energy(sigma->0) =       -6.73348806


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3370
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3834     alpha+bet : -0.0552

 val. band max:      -10.0741024119   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1675904235   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9065119884
 Fermi energy:        -9.9975007431

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1676      0.00000
      3       0.2082      0.00000
      4       0.9317      0.00000
      5       0.9337      0.00000
      6       1.3392      0.00000
      7       1.3769      0.00000
      8       1.4028      0.00000
      9       1.8721      0.00000
     10       2.2823      0.00000
     11       2.2841      0.00000
     12       2.7021      0.00000
     13       2.7048      0.00000
     14       2.7416      0.00000
     15       2.8432      0.00000
     16       2.8727      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.000   0.007  -0.000
 -4.033  -6.864  -0.000   0.015  -0.000
 -0.000  -0.000  -0.341  -0.000   0.000
  0.007   0.015  -0.000  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.009  -0.322   0.002
 -0.406   0.059  -0.001   0.047  -0.000
  0.009  -0.001   0.000  -0.001   0.000
 -0.322   0.047  -0.001   0.037  -0.000
  0.002  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1388: real time      0.1392
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1122: real time      0.1122
    FORHAR:  cpu time      0.0165: real time      0.0165
    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      -2.73258    -2.72022    15.30073     0.00345    -0.48620    -0.12703
  Hartree     8.05345     8.05509    10.44924     0.00045    -0.06337    -0.01656
  E(xc)      -5.84692    -5.84677    -5.62211     0.00004    -0.00610    -0.00159
  Local     -14.92067   -14.93012   -28.70493    -0.00262     0.36937     0.09650
  n-local    -5.07560    -5.07615    -5.87194    -0.00015     0.02160     0.00564
  augment     0.25934     0.25929     0.20772    -0.00001     0.00140     0.00037
  Kinetic    20.22715    20.22222    13.02312    -0.00138     0.19538     0.05105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02609    -0.02691    -1.20842    -0.00022     0.03208     0.00838
  in kB      -0.04181    -0.04312    -1.93610    -0.00036     0.05140     0.01343
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.033      -1.936       0.020       0.054       0.014

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+00 0.529E+00 -.195E+02   -.159E+00 -.609E+00 0.224E+02   0.313E-01 0.120E+00 -.442E+01   -.685E-05 -.251E-04 0.274E-03
   -.138E+00 -.529E+00 0.195E+02   0.159E+00 0.609E+00 -.224E+02   -.313E-01 -.120E+00 0.442E+01   -.641E-05 -.234E-04 0.293E-03
 -----------------------------------------------------------------------------------------------
   0.764E-05 0.271E-04 -.764E-03   0.000E+00 0.000E+00 0.000E+00   0.130E-05 0.437E-05 -.681E-04   -.133E-04 -.485E-04 0.567E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99717      4.98916      5.39984         0.010459      0.040000     -1.474780
      5.00283      5.01084      4.60016        -0.010463     -0.040017      1.474515
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000017     -0.000265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348806 eV

  energy  without entropy=       -6.73348806  energy(sigma->0) =       -6.73348806
 d Force = 0.4380084E-06[-0.227E-03, 0.228E-03]  d Energy = 0.1609193E-05-0.117E-05
 d Force =-0.1358485E-05[ 0.345E-02,-0.346E-02]  d Ewald  =-0.1358713E-05 0.228E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1547


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733488  see above
  kinetic energy EKIN   =         0.025625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.36 K)
  nose potential ES     =        -0.001405
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0726: real time      0.0726
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3257: real time      1.3276


--------------------------------------- Ionic step      160  -------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0768
    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
    CHARGE:  cpu time      0.1145: real time      0.1145
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4220: real time      0.4221

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2220148E-05  (-0.1267477E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.11529E-03    rms(broyden)= 0.11524E-03
  rms(prec ) = 0.14959E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792310
  -Hartree energ DENC   =       -26.55766473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631906
  PAW double counting   =        20.25953164      -20.30451788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14876333
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348571 eV

  energy without entropy =       -6.73348571  energy(sigma->0) =       -6.73348571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0582
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0578: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1823: real time      0.1824

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4673380E-06  (-0.7280221E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792310
  -Hartree energ DENC   =       -26.55767634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631740
  PAW double counting   =        20.25949633      -20.30448240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14875069
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348618 eV

  energy without entropy =       -6.73348618  energy(sigma->0) =       -6.73348618


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3372       2 -41.3367
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4155     alpha+bet : -0.0552

 val. band max:      -10.0743753469   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1897050334   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8846703135
 Fermi energy:        -9.9979129796

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0744      2.00000
      2      -0.1897      0.00000
      3       0.2103      0.00000
      4       0.9248      0.00000
      5       0.9253      0.00000
      6       1.3109      0.00000
      7       1.3549      0.00000
      8       1.3646      0.00000
      9       1.8119      0.00000
     10       2.2261      0.00000
     11       2.2288      0.00000
     12       2.6835      0.00000
     13       2.6839      0.00000
     14       2.7174      0.00000
     15       2.8129      0.00000
     16       2.8488      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033  -0.000   0.007  -0.000
 -4.033  -6.864  -0.000   0.015  -0.000
 -0.000  -0.000  -0.341  -0.000   0.000
  0.007   0.015  -0.000  -0.325  -0.000
 -0.000  -0.000   0.000  -0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406   0.003  -0.322   0.001
 -0.406   0.059  -0.000   0.047  -0.000
  0.003  -0.000   0.000  -0.000   0.000
 -0.322   0.047  -0.000   0.037  -0.000
  0.001  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1356
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1218: real time      0.1218
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73343    -2.73230    15.31365     0.00027    -0.14565    -0.03362
  Hartree     8.05341     8.05356    10.45105     0.00004    -0.01899    -0.00438
  E(xc)      -5.84690    -5.84688    -5.62192     0.00000    -0.00183    -0.00042
  Local     -14.92009   -14.92095   -28.71492    -0.00021     0.11066     0.02554
  n-local    -5.07559    -5.07564    -5.87254    -0.00001     0.00647     0.00149
  augment     0.25934     0.25933     0.20768    -0.00000     0.00042     0.00010
  Kinetic    20.22765    20.22720    13.01809    -0.00011     0.05854     0.01351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02586    -0.02594    -1.20917    -0.00002     0.00962     0.00222
  in kB      -0.04144    -0.04156    -1.93731    -0.00003     0.01542     0.00356
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.035      -1.937       0.021       0.017       0.004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.365E-01 0.158E+00 -.195E+02   -.421E-01 -.182E+00 0.224E+02   0.829E-02 0.359E-01 -.442E+01   0.268E-05 0.103E-04 -.287E-03
   -.366E-01 -.158E+00 0.195E+02   0.421E-01 0.182E+00 -.224E+02   -.829E-02 -.359E-01 0.442E+01   0.284E-05 0.109E-04 -.317E-03
 -----------------------------------------------------------------------------------------------
   -.381E-05 -.146E-04 0.842E-03   0.000E+00 0.000E+00 0.000E+00   -.997E-06 -.350E-05 0.750E-04   0.551E-05 0.213E-04 -.604E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.99925      4.99675      5.39999         0.002763      0.011971     -1.475102
      5.00075      5.00325      4.60001        -0.002762     -0.011967      1.475415
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003      0.000313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348618 eV

  energy  without entropy=       -6.73348618  energy(sigma->0) =       -6.73348618
 d Force = 0.6355515E-07[-0.229E-03, 0.229E-03]  d Energy =-0.1879718E-05 0.194E-05
 d Force =-0.6571213E-06[ 0.348E-02,-0.348E-02]  d Ewald  =-0.6572336E-06 0.112E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733486  see above
  kinetic energy EKIN   =         0.025836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.81 K)
  nose potential ES     =        -0.001617
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0735: real time      0.0737
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      1.3451: real time      1.3469


--------------------------------------- Ionic step      161  -------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    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      0.1236: real time      0.1236
    MIXING:  cpu time      0.1199: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time      0.4276: real time      0.4278

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1440016E-04  (-0.2153224E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.95072E-04    rms(broyden)= 0.94990E-04
  rms(prec ) = 0.15144E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792305
  -Hartree energ DENC   =       -26.55709625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630800
  PAW double counting   =        20.25987113      -20.30485805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14930562
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347131 eV

  energy without entropy =       -6.73347131  energy(sigma->0) =       -6.73347131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0591
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1102: real time      0.1103
    MIXING:  cpu time      0.1224: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4083: real time      0.4084

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2693677E-05  (-0.1155041E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.53629E-04    rms(broyden)= 0.53624E-04
  rms(prec ) = 0.10465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1280
  2.1280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792305
  -Hartree energ DENC   =       -26.55717870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630782
  PAW double counting   =        20.25984018      -20.30482682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14922596
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347400 eV

  energy without entropy =       -6.73347400  energy(sigma->0) =       -6.73347400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0433: real time      0.0435
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1174: real time      0.1174
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4064: real time      0.4067

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5163315E-05  (-0.7923770E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.20706E-04    rms(broyden)= 0.20703E-04
  rms(prec ) = 0.64439E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4428
  1.3439  1.5416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792305
  -Hartree energ DENC   =       -26.55740283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631592
  PAW double counting   =        20.25975463      -20.30474126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14901511
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347917 eV

  energy without entropy =       -6.73347917  energy(sigma->0) =       -6.73347917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0566
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1120: real time      0.1120
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4010: real time      0.4011

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2453900E-05  (-0.1590891E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.13388E-04    rms(broyden)= 0.13388E-04
  rms(prec ) = 0.50458E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2132
  6.7960  1.2877  1.5559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792305
  -Hartree energ DENC   =       -26.55751343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631939
  PAW double counting   =        20.25967226      -20.30465887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14891044
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348162 eV

  energy without entropy =       -6.73348162  energy(sigma->0) =       -6.73348162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0583
    SETDIJ:  cpu time      0.0654: real time      0.0654
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1197: real time      0.1197
    MIXING:  cpu time      0.1221: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time      0.4087: real time      0.4088

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7203526E-05  (-0.1914832E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.36684E-05    rms(broyden)= 0.36678E-05
  rms(prec ) = 0.43454E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0689
  8.4534  1.4937  1.4937  0.8348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792305
  -Hartree energ DENC   =       -26.55794535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633208
  PAW double counting   =        20.25937137      -20.30435759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849880
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348882 eV

  energy without entropy =       -6.73348882  energy(sigma->0) =       -6.73348882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9960239E-08  (-0.2108536E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792305
  -Hartree energ DENC   =       -26.55793538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633034
  PAW double counting   =        20.25936919      -20.30435532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14850714
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348883 eV

  energy without entropy =       -6.73348883  energy(sigma->0) =       -6.73348883


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3855     alpha+bet : -0.0552

 val. band max:      -10.0742535701   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1670448952   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9072086749
 Fermi energy:        -9.9976056442

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1670      0.00000
      3       0.2103      0.00000
      4       0.9325      0.00000
      5       0.9327      0.00000
      6       1.3430      0.00000
      7       1.3806      0.00000
      8       1.3999      0.00000
      9       1.8577      0.00000
     10       2.2766      0.00000
     11       2.2789      0.00000
     12       2.6996      0.00000
     13       2.7003      0.00000
     14       2.7359      0.00000
     15       2.8418      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
 -2.341  -4.033   0.000   0.007   0.000
 -4.033  -6.864   0.000   0.015   0.000
  0.000   0.000  -0.341   0.000   0.000
  0.007   0.015   0.000  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.004  -0.322  -0.001
 -0.406   0.059   0.001   0.047   0.000
 -0.004   0.001   0.000   0.000   0.000
 -0.322   0.047   0.000   0.037   0.000
 -0.001   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73329    -2.73132    15.31253     0.00066     0.19653     0.06023
  Hartree     8.05339     8.05365    10.45086     0.00009     0.02561     0.00785
  E(xc)      -5.84692    -5.84689    -5.62195     0.00001     0.00247     0.00076
  Local     -14.92017   -14.92167   -28.71401    -0.00050    -0.14930    -0.04576
  n-local    -5.07558    -5.07567    -5.87248    -0.00003    -0.00873    -0.00268
  augment     0.25934     0.25933     0.20769    -0.00000    -0.00057    -0.00017
  Kinetic    20.22752    20.22673    13.01848    -0.00026    -0.07897    -0.02420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02596    -0.02609    -1.20914    -0.00004    -0.01297    -0.00397
  in kB      -0.04159    -0.04180    -1.93726    -0.00007    -0.02078    -0.00637
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.036      -1.937       0.021      -0.021      -0.006

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.655E-01 -.214E+00 -.195E+02   0.754E-01 0.246E+00 0.224E+02   -.149E-01 -.485E-01 -.442E+01   -.649E-07 0.660E-07 -.192E-04
   0.655E-01 0.214E+00 0.195E+02   -.754E-01 -.246E+00 -.224E+02   0.149E-01 0.485E-01 0.442E+01   0.110E-06 0.760E-06 -.680E-05
 -----------------------------------------------------------------------------------------------
   0.479E-07 -.309E-06 0.339E-04   0.000E+00 0.000E+00 0.000E+00   0.463E-07 0.430E-08 0.315E-05   0.454E-07 0.826E-06 -.260E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00134      5.00438      5.39997        -0.004956     -0.016170     -1.475167
      4.99866      4.99562      4.60003         0.004956      0.016171      1.475178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.000011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348883 eV

  energy  without entropy=       -6.73348883  energy(sigma->0) =       -6.73348883
 d Force =-0.1458546E-06[-0.231E-03, 0.231E-03]  d Energy = 0.2656881E-05-0.280E-05
 d Force = 0.5684748E-07[ 0.351E-02,-0.351E-02]  d Ewald  = 0.5685638E-07-0.891E-11
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1547: real time      0.1547


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733489  see above
  kinetic energy EKIN   =         0.026049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.29 K)
  nose potential ES     =        -0.001830
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    WAVPRE:  cpu time      0.0731: real time      0.0731
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      2.9646: real time      2.9669


--------------------------------------- Ionic step      162  -------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0772
    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      0.1173: real time      0.1174
    MIXING:  cpu time      0.1207: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time      0.4237: real time      0.4239

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1848287E-05  (-0.1783226E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.48139E-04    rms(broyden)= 0.48059E-04
  rms(prec ) = 0.10275E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792227
  -Hartree energ DENC   =       -26.55864450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635682
  PAW double counting   =        20.25929439      -20.30427932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14782306
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348698 eV

  energy without entropy =       -6.73348698  energy(sigma->0) =       -6.73348698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3405699E-06  (-0.1531657E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792227
  -Hartree energ DENC   =       -26.55857560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635554
  PAW double counting   =        20.25935040      -20.30433564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14789071
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348732 eV

  energy without entropy =       -6.73348732  energy(sigma->0) =       -6.73348732


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3364
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3863     alpha+bet : -0.0552

 val. band max:      -10.0739453532   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712637974   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9026815558
 Fermi energy:        -9.9973633358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1713      0.00000
      3       0.2066      0.00000
      4       0.9288      0.00000
      5       0.9308      0.00000
      6       1.3321      0.00000
      7       1.3714      0.00000
      8       1.4018      0.00000
      9       1.8713      0.00000
     10       2.2829      0.00000
     11       2.2843      0.00000
     12       2.6996      0.00000
     13       2.7023      0.00000
     14       2.7398      0.00000
     15       2.8387      0.00000
     16       2.8695      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007   0.000
 -4.033  -6.864   0.000   0.015   0.000
  0.000   0.000  -0.341   0.000   0.000
  0.007   0.015   0.000  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.010  -0.322  -0.003
 -0.406   0.059   0.001   0.047   0.000
 -0.010   0.001   0.000   0.001   0.000
 -0.322   0.047   0.001   0.037   0.000
 -0.003   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1356: real time      0.1357
    FORLOC:  cpu time      0.0098: real time      0.0098
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0163: real time      0.0163
    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      -2.73215    -2.71714    15.29721     0.00465     0.53980     0.15437
  Hartree     8.05347     8.05546    10.44873     0.00061     0.07035     0.02012
  E(xc)      -5.84694    -5.84675    -5.62218     0.00006     0.00677     0.00194
  Local     -14.92097   -14.93244   -28.70216    -0.00353    -0.41008    -0.11728
  n-local    -5.07560    -5.07627    -5.87177    -0.00021    -0.02398    -0.00686
  augment     0.25934     0.25927     0.20774    -0.00001    -0.00155    -0.00044
  Kinetic    20.22689    20.22090    13.02445    -0.00187    -0.21690    -0.06203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02621    -0.02721    -1.20824    -0.00030    -0.03560    -0.01018
  in kB      -0.04200    -0.04359    -1.93582    -0.00048    -0.05704    -0.01631
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.034      -1.936       0.021      -0.059      -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
 -----------------------------------------------------------------------------------------------
   -.168E+00 -.587E+00 -.195E+02   0.193E+00 0.676E+00 0.224E+02   -.381E-01 -.133E+00 -.442E+01   -.176E-05 -.706E-05 -.154E-03
   0.168E+00 0.587E+00 0.195E+02   -.193E+00 -.676E+00 -.224E+02   0.381E-01 0.133E+00 0.442E+01   -.144E-05 -.560E-05 -.109E-03
 -----------------------------------------------------------------------------------------------
   0.293E-05 0.109E-04 0.352E-03   0.000E+00 0.000E+00 0.000E+00   0.347E-06 0.142E-05 0.348E-04   -.321E-05 -.127E-04 -.262E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00344      5.01204      5.39980        -0.012721     -0.044439     -1.474397
      4.99656      4.98796      4.60020         0.012721      0.044438      1.474522
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348732 eV

  energy  without entropy=       -6.73348732  energy(sigma->0) =       -6.73348732
 d Force =-0.3742259E-06[-0.233E-03, 0.233E-03]  d Energy =-0.1517677E-05 0.114E-05
 d Force = 0.7793288E-06[ 0.354E-02,-0.354E-02]  d Ewald  = 0.7794609E-06-0.132E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1555


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733487  see above
  kinetic energy EKIN   =         0.026261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.74 K)
  nose potential ES     =        -0.002039
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.012
    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      1.3389: real time      1.3407


--------------------------------------- Ionic step      163  -------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0765
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0499: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1197: real time      0.1197
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4326: real time      0.4328

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2410509E-05  (-0.5910945E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.74148E-04    rms(broyden)= 0.74101E-04
  rms(prec ) = 0.15377E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792076
  -Hartree energ DENC   =       -26.55905658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638233
  PAW double counting   =        20.26003800      -20.30502312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14743239
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348456 eV

  energy without entropy =       -6.73348456  energy(sigma->0) =       -6.73348456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1662: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6761151E-06  (-0.2969838E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84792076
  -Hartree energ DENC   =       -26.55891669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637457
  PAW double counting   =        20.26007952      -20.30506466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14756517
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348524 eV

  energy without entropy =       -6.73348524  energy(sigma->0) =       -6.73348524


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3362       2 -41.3365
 
 
 
 E-fermi :  -9.9972     XC(G=0):  -0.3905     alpha+bet : -0.0552

 val. band max:      -10.0737825852   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1760228805   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8977597047
 Fermi energy:        -9.9972325633

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0738      2.00000
      2      -0.1760      0.00000
      3       0.2046      0.00000
      4       0.9254      0.00000
      5       0.9281      0.00000
      6       1.3244      0.00000
      7       1.3658      0.00000
      8       1.4000      0.00000
      9       1.8695      0.00000
     10       2.2806      0.00000
     11       2.2823      0.00000
     12       2.6950      0.00000
     13       2.6987      0.00000
     14       2.7371      0.00000
     15       2.8329      0.00000
     16       2.8642      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.000   0.007   0.000
 -4.033  -6.864   0.001   0.015   0.000
  0.000   0.001  -0.341   0.001   0.000
  0.007   0.015   0.001  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.016  -0.322  -0.004
 -0.406   0.059   0.002   0.047   0.001
 -0.016   0.002   0.000   0.002   0.000
 -0.322   0.047   0.002   0.037   0.001
 -0.004   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1354: real time      0.1355
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1207: real time      0.1207
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.73001    -2.68960    15.26753     0.01228     0.88358     0.24865
  Hartree     8.05372     8.05908    10.44473     0.00160     0.11515     0.03241
  E(xc)      -5.84693    -5.84643    -5.62257     0.00015     0.01108     0.00312
  Local     -14.92257   -14.95346   -28.67940    -0.00933    -0.67124    -0.18890
  n-local    -5.07568    -5.07747    -5.87044    -0.00054    -0.03926    -0.01105
  augment     0.25934     0.25917     0.20782    -0.00003    -0.00254    -0.00071
  Kinetic    20.22593    20.20980    13.03623    -0.00493    -0.35504    -0.09991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02646    -0.02916    -1.20635    -0.00080    -0.05826    -0.01639
  in kB      -0.04240    -0.04671    -1.93278    -0.00128    -0.09335    -0.02626
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.036       0.032      -1.933       0.020      -0.097      -0.027

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.271E+00 -.962E+00 -.195E+02   0.312E+00 0.111E+01 0.224E+02   -.614E-01 -.218E+00 -.442E+01   0.889E-06 0.404E-05 0.146E-03
   0.271E+00 0.962E+00 0.195E+02   -.312E+00 -.111E+01 -.224E+02   0.614E-01 0.218E+00 0.442E+01   0.194E-05 0.853E-05 0.232E-03
 -----------------------------------------------------------------------------------------------
   -.400E-05 -.240E-04 -.511E-03   0.000E+00 0.000E+00 0.000E+00   0.196E-06 -.223E-05 -.466E-04   0.282E-05 0.126E-04 0.377E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00555      5.01973      5.39947        -0.020522     -0.072795     -1.473290
      4.99445      4.98027      4.60053         0.020521      0.072781      1.473109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000014     -0.000181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348524 eV

  energy  without entropy=       -6.73348524  energy(sigma->0) =       -6.73348524
 d Force =-0.7444402E-06[-0.235E-03, 0.234E-03]  d Energy =-0.2074964E-05 0.133E-05
 d Force = 0.1505791E-05[ 0.357E-02,-0.357E-02]  d Ewald  = 0.1506053E-05-0.262E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733485  see above
  kinetic energy EKIN   =         0.026466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.13 K)
  nose potential ES     =        -0.002241
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0011
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.012
    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      1.3393: real time      1.3412


--------------------------------------- Ionic step      164  -------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0766
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.1218: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4208: real time      0.4209

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1332038E-05  (-0.1045416E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394105 magnetization 

 Broyden mixing:
  rms(total) = 0.12845E-03    rms(broyden)= 0.12842E-03
  rms(prec ) = 0.18155E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791853
  -Hartree energ DENC   =       -26.55857921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635253
  PAW double counting   =        20.26142082      -20.30640555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14787944
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348590 eV

  energy without entropy =       -6.73348590  energy(sigma->0) =       -6.73348590


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0499: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1720: real time      0.1721

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2983025E-06  (-0.5418880E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394105 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791853
  -Hartree energ DENC   =       -26.55851676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635166
  PAW double counting   =        20.26151852      -20.30650353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14794104
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348620 eV

  energy without entropy =       -6.73348620  energy(sigma->0) =       -6.73348620


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3362
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3865     alpha+bet : -0.0552

 val. band max:      -10.0739705225   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713401345   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9026303880
 Fermi energy:        -9.9973898937

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1713      0.00000
      3       0.2065      0.00000
      4       0.9289      0.00000
      5       0.9312      0.00000
      6       1.3321      0.00000
      7       1.3721      0.00000
      8       1.4016      0.00000
      9       1.8714      0.00000
     10       2.2816      0.00000
     11       2.2835      0.00000
     12       2.6992      0.00000
     13       2.7022      0.00000
     14       2.7398      0.00000
     15       2.8386      0.00000
     16       2.8692      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.001   0.015   0.000
  0.001   0.001  -0.341   0.001   0.000
  0.007   0.015   0.001  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.022  -0.321  -0.006
 -0.406   0.059   0.003   0.047   0.001
 -0.022   0.003   0.000   0.003   0.000
 -0.321   0.047   0.003   0.037   0.001
 -0.006   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1361: real time      0.1361
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1124: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1211: real time      0.1212
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72686    -2.64861    15.22339     0.02358     1.22727     0.34290
  Hartree     8.05418     8.06458    10.43893     0.00307     0.15994     0.04469
  E(xc)      -5.84686    -5.84589    -5.62309     0.00030     0.01539     0.00430
  Local     -14.92502   -14.98483   -28.64575    -0.01791    -0.93234    -0.26049
  n-local    -5.07583    -5.07930    -5.86851    -0.00105    -0.05452    -0.01523
  augment     0.25933     0.25904     0.20794    -0.00006    -0.00353    -0.00098
  Kinetic    20.22479    20.19353    13.05396    -0.00947    -0.49314    -0.13778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02653    -0.03174    -1.20338    -0.00155    -0.08093    -0.02260
  in kB      -0.04251    -0.05085    -1.92803    -0.00248    -0.12967    -0.03622
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.037       0.028      -1.928       0.019      -0.135      -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
 -----------------------------------------------------------------------------------------------
   -.374E+00 -.134E+01 -.195E+02   0.430E+00 0.154E+01 0.224E+02   -.848E-01 -.303E+00 -.441E+01   -.407E-05 -.173E-04 -.333E-03
   0.374E+00 0.134E+01 0.195E+02   -.430E+00 -.154E+01 -.224E+02   0.848E-01 0.303E+00 0.441E+01   -.309E-05 -.130E-04 -.306E-03
 -----------------------------------------------------------------------------------------------
   0.103E-04 0.411E-04 0.880E-03   0.000E+00 0.000E+00 0.000E+00   -.251E-06 0.601E-07 0.769E-04   -.715E-05 -.304E-04 -.639E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00766      5.02743      5.39898        -0.028339     -0.101154     -1.471317
      4.99234      4.97257      4.60102         0.028342      0.101165      1.471635
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000011      0.000318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348620 eV

  energy  without entropy=       -6.73348620  energy(sigma->0) =       -6.73348620
 d Force =-0.5459848E-06[-0.237E-03, 0.235E-03]  d Energy = 0.9542258E-06-0.150E-05
 d Force = 0.2231324E-05[ 0.360E-02,-0.360E-02]  d Ewald  = 0.2231711E-05-0.388E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1552: real time      0.1552


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733486  see above
  kinetic energy EKIN   =         0.026663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.41 K)
  nose potential ES     =        -0.002434
  nose kinetic   EPS    =         0.000041
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.011
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0085
     LOOP+:  cpu time      1.3334: real time      1.3351


--------------------------------------- Ionic step      165  -------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1072: real time      0.1072
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4163: real time      0.4164

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6379572E-06  (-0.2323585E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.12777E-03    rms(broyden)= 0.12771E-03
  rms(prec ) = 0.16301E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791558
  -Hartree energ DENC   =       -26.55780717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632685
  PAW double counting   =        20.26386717      -20.30885347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14862191
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348653 eV

  energy without entropy =       -6.73348653  energy(sigma->0) =       -6.73348653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0428: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1660: real time      0.1663

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1798245E-06  (-0.7205500E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791558
  -Hartree energ DENC   =       -26.55778354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632167
  PAW double counting   =        20.26378339      -20.30876940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14864085
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348671 eV

  energy without entropy =       -6.73348671  energy(sigma->0) =       -6.73348671


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3371
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4095     alpha+bet : -0.0552

 val. band max:      -10.0743204232   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1854493755   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8888710476
 Fermi energy:        -9.9978466954

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1854      0.00000
      3       0.2096      0.00000
      4       0.9260      0.00000
      5       0.9265      0.00000
      6       1.3232      0.00000
      7       1.3579      0.00000
      8       1.3670      0.00000
      9       1.8277      0.00000
     10       2.2349      0.00000
     11       2.2368      0.00000
     12       2.6872      0.00000
     13       2.6877      0.00000
     14       2.7207      0.00000
     15       2.8212      0.00000
     16       2.8508      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.001   0.015   0.000
  0.001   0.001  -0.341   0.001   0.000
  0.007   0.015   0.001  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.028  -0.321  -0.008
 -0.406   0.059   0.004   0.047   0.001
 -0.028   0.004   0.000   0.003   0.000
 -0.321   0.047   0.003   0.037   0.001
 -0.008   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1308: real time      0.1309
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1216: real time      0.1216
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.72270    -2.59409    15.16470     0.03856     1.57021     0.43692
  Hartree     8.05482     8.07190    10.43124     0.00503     0.20464     0.05694
  E(xc)      -5.84677    -5.84517    -5.62378     0.00048     0.01969     0.00548
  Local     -14.92827   -15.02658   -28.60104    -0.02930    -1.19288    -0.33193
  n-local    -5.07605    -5.08174    -5.86595    -0.00171    -0.06976    -0.01941
  augment     0.25931     0.25888     0.20811    -0.00012    -0.00451    -0.00125
  Kinetic    20.22333    20.17195    13.07756    -0.01549    -0.63095    -0.17557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02659    -0.03509    -1.19942    -0.00254    -0.10356    -0.02881
  in kB      -0.04260    -0.05623    -1.92168    -0.00407    -0.16592    -0.04616
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.037       0.023      -1.921       0.018      -0.173      -0.048

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.477E+00 -.171E+01 -.194E+02   0.549E+00 0.197E+01 0.224E+02   -.108E+00 -.389E+00 -.440E+01   0.510E-05 0.193E-04 0.331E-03
   0.477E+00 0.171E+01 0.194E+02   -.549E+00 -.197E+01 -.224E+02   0.108E+00 0.389E+00 0.440E+01   0.482E-05 0.184E-04 0.314E-03
 -----------------------------------------------------------------------------------------------
   -.147E-04 -.505E-04 -.900E-03   0.000E+00 0.000E+00 0.000E+00   0.576E-06 0.296E-05 -.795E-04   0.992E-05 0.377E-04 0.645E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00978      5.03515      5.39833        -0.036170     -0.129587     -1.469326
      4.99022      4.96485      4.60167         0.036166      0.129577      1.468992
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000010     -0.000334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348671 eV

  energy  without entropy=       -6.73348671  energy(sigma->0) =       -6.73348671
 d Force = 0.3055862E-06[-0.237E-03, 0.238E-03]  d Energy = 0.5194793E-06-0.214E-06
 d Force = 0.2950737E-05[ 0.363E-02,-0.362E-02]  d Ewald  = 0.2951254E-05-0.518E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733487  see above
  kinetic energy EKIN   =         0.026849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.57 K)
  nose potential ES     =        -0.002613
  nose kinetic   EPS    =         0.000035
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.010
    WAVPRE:  cpu time      0.0766: real time      0.0766
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3248: real time      1.3269


--------------------------------------- Ionic step      166  -------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    SETDIJ:  cpu time      0.0656: real time      0.0657
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1175: real time      0.1176
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4261: real time      0.4263

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2110464E-04  (-0.3573579E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.98996E-04    rms(broyden)= 0.98893E-04
  rms(prec ) = 0.16947E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791192
  -Hartree energ DENC   =       -26.55685238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630180
  PAW double counting   =        20.26640125      -20.31138836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14952609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73346543 eV

  energy without entropy =       -6.73346543  energy(sigma->0) =       -6.73346543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0584
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0577: real time      0.0577
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1075: real time      0.1075
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4137: real time      0.4138

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3649326E-05  (-0.7519308E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.55483E-04    rms(broyden)= 0.55477E-04
  rms(prec ) = 0.12176E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0438
  2.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791192
  -Hartree energ DENC   =       -26.55695928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630161
  PAW double counting   =        20.26637107      -20.31135783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14942299
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73346908 eV

  energy without entropy =       -6.73346908  energy(sigma->0) =       -6.73346908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0566
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0430: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1076: real time      0.1076
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      0.3945: real time      0.3946

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6993281E-05  (-0.9428678E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.23050E-04    rms(broyden)= 0.23048E-04
  rms(prec ) = 0.79074E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4399
  1.1901  1.6898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791192
  -Hartree energ DENC   =       -26.55725748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631354
  PAW double counting   =        20.26629894      -20.31128573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14914368
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347607 eV

  energy without entropy =       -6.73347607  energy(sigma->0) =       -6.73347607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1148: real time      0.1148
    MIXING:  cpu time      0.1202: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.4008: real time      0.4010

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4191717E-05  (-0.2795865E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.13759E-04    rms(broyden)= 0.13759E-04
  rms(prec ) = 0.58292E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2486
  6.8793  1.1833  1.6832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791192
  -Hartree energ DENC   =       -26.55743360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631864
  PAW double counting   =        20.26617344      -20.31116015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14897694
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348026 eV

  energy without entropy =       -6.73348026  energy(sigma->0) =       -6.73348026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0583
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      0.4108: real time      0.4109

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8937013E-05  (-0.2465993E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.39284E-05    rms(broyden)= 0.39276E-05
  rms(prec ) = 0.48383E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1651
  8.4920  0.9649  1.6017  1.6017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791192
  -Hartree energ DENC   =       -26.55795025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633358
  PAW double counting   =        20.26582100      -20.31080720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848467
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348920 eV

  energy without entropy =       -6.73348920  energy(sigma->0) =       -6.73348920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0506: real time      0.0506
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1726: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1302807E-07  (-0.3151968E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84791192
  -Hartree energ DENC   =       -26.55793249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633065
  PAW double counting   =        20.26581350      -20.31079957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14849966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348921 eV

  energy without entropy =       -6.73348921  energy(sigma->0) =       -6.73348921


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3861     alpha+bet : -0.0552

 val. band max:      -10.0742498277   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1674478040   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9068020237
 Fermi energy:        -9.9976086463

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1674      0.00000
      3       0.2101      0.00000
      4       0.9324      0.00000
      5       0.9333      0.00000
      6       1.3426      0.00000
      7       1.3806      0.00000
      8       1.3979      0.00000
      9       1.8568      0.00000
     10       2.2756      0.00000
     11       2.2782      0.00000
     12       2.6987      0.00000
     13       2.7001      0.00000
     14       2.7366      0.00000
     15       2.8413      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
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.002   0.015   0.000
  0.001   0.002  -0.341   0.002   0.000
  0.007   0.015   0.002  -0.325   0.000
  0.000   0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.035  -0.320  -0.010
 -0.406   0.059   0.005   0.047   0.001
 -0.035   0.005   0.000   0.004   0.000
 -0.320   0.047   0.004   0.037   0.001
 -0.010   0.001   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1394: real time      0.1395
    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      0.0161: real time      0.0162
    MIXING:  cpu time      0.1264: real time      0.1264
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.71751    -2.52600    15.09142     0.05725     1.91176     0.53055
  Hartree     8.05549     8.08093    10.42148     0.00746     0.24916     0.06915
  E(xc)      -5.84672    -5.84433    -5.62471     0.00072     0.02397     0.00665
  Local     -14.93222   -15.07862   -28.54499    -0.04349    -1.45236    -0.40306
  n-local    -5.07627    -5.08474    -5.86270    -0.00254    -0.08494    -0.02357
  augment     0.25928     0.25870     0.20833    -0.00017    -0.00550    -0.00152
  Kinetic    20.22121    20.14470    13.10681    -0.02300    -0.76820    -0.21319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02699    -0.03960    -1.19463    -0.00377    -0.12610    -0.03499
  in kB      -0.04324    -0.06345    -1.91400    -0.00605    -0.20203    -0.05606
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.037       0.016      -1.913       0.016      -0.210      -0.058

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.580E+00 -.209E+01 -.194E+02   0.668E+00 0.241E+01 0.223E+02   -.132E+00 -.474E+00 -.440E+01   -.453E-07 -.948E-06 0.338E-05
   0.580E+00 0.209E+01 0.194E+02   -.668E+00 -.241E+01 -.223E+02   0.132E+00 0.474E+00 0.440E+01   0.393E-06 0.579E-06 0.166E-04
 -----------------------------------------------------------------------------------------------
   -.582E-06 -.522E-06 -.248E-04   0.000E+00 0.000E+00 0.000E+00   -.400E-07 0.421E-06 -.218E-05   0.348E-06 -.369E-06 0.200E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01190      5.04289      5.39752        -0.043980     -0.158046     -1.466131
      4.98810      4.95711      4.60248         0.043980      0.158045      1.466124
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73348921 eV

  energy  without entropy=       -6.73348921  energy(sigma->0) =       -6.73348921
 d Force = 0.1300193E-05[-0.238E-03, 0.240E-03]  d Energy = 0.2499895E-05-0.120E-05
 d Force = 0.3658581E-05[ 0.365E-02,-0.364E-02]  d Ewald  = 0.3659228E-05-0.646E-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  =        -6.733489  see above
  kinetic energy EKIN   =         0.027019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.55 K)
  nose potential ES     =        -0.002775
  nose kinetic   EPS    =         0.000028
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0007
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.010
    WAVPRE:  cpu time      0.0793: real time      0.0793
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      2.9686: real time      2.9707


--------------------------------------- Ionic step      167  -------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0749
    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      0.1238: real time      0.1238
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.4259: real time      0.4261

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7867639E-06  (-0.1990527E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.50098E-04    rms(broyden)= 0.50005E-04
  rms(prec ) = 0.10268E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790757
  -Hartree energ DENC   =       -26.55865671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635937
  PAW double counting   =        20.26782210      -20.31280705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14780169
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348999 eV

  energy without entropy =       -6.73348999  energy(sigma->0) =       -6.73348999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1795: real time      0.1795

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2947193E-06  (-0.8554512E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790757
  -Hartree energ DENC   =       -26.55858316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635738
  PAW double counting   =        20.26788455      -20.31286978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14787327
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349028 eV

  energy without entropy =       -6.73349028  energy(sigma->0) =       -6.73349028


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3366
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3856     alpha+bet : -0.0552

 val. band max:      -10.0739366343   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705087358   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9034278985
 Fermi energy:        -9.9973549620

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1705      0.00000
      3       0.2067      0.00000
      4       0.9293      0.00000
      5       0.9314      0.00000
      6       1.3345      0.00000
      7       1.3706      0.00000
      8       1.4018      0.00000
      9       1.8709      0.00000
     10       2.2839      0.00000
     11       2.2853      0.00000
     12       2.6995      0.00000
     13       2.7027      0.00000
     14       2.7409      0.00000
     15       2.8402      0.00000
     16       2.8694      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.002   0.015   0.001
  0.001   0.002  -0.341   0.002   0.000
  0.007   0.015   0.002  -0.325   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.041  -0.319  -0.011
 -0.406   0.059   0.006   0.047   0.002
 -0.041   0.006   0.001   0.005   0.000
 -0.319   0.047   0.005   0.037   0.001
 -0.011   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1435: real time      0.1435
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1115: real time      0.1115
    FORHAR:  cpu time      0.0164: real time      0.0164
    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      -2.71131    -2.44435    15.00356     0.07962     2.25122     0.62359
  Hartree     8.05624     8.09170    10.40971     0.01038     0.29340     0.08127
  E(xc)      -5.84668    -5.84335    -5.62584     0.00100     0.02823     0.00782
  Local     -14.93689   -15.14096   -28.47770    -0.06049    -1.71023    -0.47373
  n-local    -5.07651    -5.08832    -5.85879    -0.00353    -0.10002    -0.02770
  augment     0.25925     0.25850     0.20858    -0.00023    -0.00647    -0.00179
  Kinetic    20.21855    20.11191    13.14176    -0.03199    -0.90460    -0.25057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02759    -0.04511    -1.18897    -0.00524    -0.14847    -0.04113
  in kB      -0.04421    -0.07228    -1.90494    -0.00840    -0.23788    -0.06589
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.038       0.007      -1.904       0.013      -0.248      -0.069

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.684E+00 -.247E+01 -.193E+02   0.787E+00 0.284E+01 0.223E+02   -.155E+00 -.560E+00 -.438E+01   0.312E-05 0.970E-05 0.996E-04
   0.684E+00 0.247E+01 0.193E+02   -.787E+00 -.284E+01 -.223E+02   0.155E+00 0.560E+00 0.438E+01   0.514E-05 0.177E-04 0.157E-03
 -----------------------------------------------------------------------------------------------
   -.101E-04 -.339E-04 -.348E-03   0.000E+00 0.000E+00 0.000E+00   -.504E-06 -.824E-06 -.335E-04   0.826E-05 0.274E-04 0.257E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01402      5.05063      5.39654        -0.051779     -0.186582     -1.462471
      4.98598      4.94937      4.60346         0.051777      0.186574      1.462347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000007     -0.000125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349028 eV

  energy  without entropy=       -6.73349028  energy(sigma->0) =       -6.73349028
 d Force = 0.1871298E-05[-0.239E-03, 0.243E-03]  d Energy = 0.1068455E-05 0.803E-06
 d Force = 0.4349186E-05[ 0.367E-02,-0.367E-02]  d Ewald  = 0.4349957E-05-0.770E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1560: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733490  see above
  kinetic energy EKIN   =         0.027171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.31 K)
  nose potential ES     =        -0.002918
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 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=-1.008
    WAVPRE:  cpu time      0.0769: real time      0.0769
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3584: real time      1.3600


--------------------------------------- Ionic step      168  -------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0769
    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      0.1186: real time      0.1186
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4334: real time      0.4336

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4080054E-06  (-0.1387019E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Broyden mixing:
  rms(total) = 0.64454E-04    rms(broyden)= 0.64395E-04
  rms(prec ) = 0.15763E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790255
  -Hartree energ DENC   =       -26.55917329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638464
  PAW double counting   =        20.27028827      -20.31527295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14730523
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348958 eV

  energy without entropy =       -6.73348958  energy(sigma->0) =       -6.73348958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7579784E-06  (-0.3022517E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84790255
  -Hartree energ DENC   =       -26.55902552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637744
  PAW double counting   =        20.27034462      -20.31532944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14744641
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349034 eV

  energy without entropy =       -6.73349034  energy(sigma->0) =       -6.73349034


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3365       2 -41.3362
 
 
 
 E-fermi :  -9.9972     XC(G=0):  -0.3913     alpha+bet : -0.0552

 val. band max:      -10.0737232074   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1769897022   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8967335052
 Fermi energy:        -9.9971863930

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0737      2.00000
      2      -0.1770      0.00000
      3       0.2041      0.00000
      4       0.9246      0.00000
      5       0.9275      0.00000
      6       1.3243      0.00000
      7       1.3622      0.00000
      8       1.3993      0.00000
      9       1.8685      0.00000
     10       2.2811      0.00000
     11       2.2830      0.00000
     12       2.6939      0.00000
     13       2.6979      0.00000
     14       2.7367      0.00000
     15       2.8326      0.00000
     16       2.8621      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.002   0.015   0.001
  0.001   0.002  -0.341   0.002   0.000
  0.007   0.015   0.002  -0.325   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.047  -0.319  -0.013
 -0.406   0.059   0.007   0.046   0.002
 -0.047   0.007   0.001   0.005   0.000
 -0.319   0.046   0.005   0.036   0.001
 -0.013   0.002   0.000   0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1362: real time      0.1362
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1205: real time      0.1206
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.70409    -2.34918    14.90118     0.10568     2.58787     0.71584
  Hartree     8.05715     8.10430    10.39605     0.01377     0.33727     0.09329
  E(xc)      -5.84661    -5.84219    -5.62714     0.00132     0.03245     0.00898
  Local     -14.94236   -15.21366   -28.39934    -0.08028    -1.96597    -0.54381
  n-local    -5.07681    -5.09250    -5.85424    -0.00469    -0.11497    -0.03180
  augment     0.25922     0.25825     0.20888    -0.00031    -0.00744    -0.00206
  Kinetic    20.21555    20.07377    13.18256    -0.04246    -1.03986    -0.28764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02821    -0.05147    -1.18232    -0.00695    -0.17065    -0.04721
  in kB      -0.04519    -0.08247    -1.89429    -0.01114    -0.27342    -0.07564
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.039      -0.003      -1.893       0.011      -0.285      -0.079

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.787E+00 -.285E+01 -.193E+02   0.906E+00 0.328E+01 0.222E+02   -.179E+00 -.645E+00 -.437E+01   -.678E-05 -.245E-04 -.196E-03
   0.787E+00 0.285E+01 0.193E+02   -.906E+00 -.328E+01 -.222E+02   0.179E+00 0.645E+00 0.437E+01   -.304E-05 -.919E-05 -.106E-03
 -----------------------------------------------------------------------------------------------
   0.142E-04 0.523E-04 0.411E-03   0.000E+00 0.000E+00 0.000E+00   0.939E-06 0.287E-05 0.377E-04   -.982E-05 -.337E-04 -.302E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01615      5.05837      5.39539        -0.059577     -0.215133     -1.458034
      4.98385      4.94163      4.60461         0.059582      0.215155      1.458180
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000021      0.000147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349034 eV

  energy  without entropy=       -6.73349034  energy(sigma->0) =       -6.73349034
 d Force = 0.1726143E-05[-0.241E-03, 0.244E-03]  d Energy = 0.5525376E-07 0.167E-05
 d Force = 0.5016687E-05[ 0.369E-02,-0.368E-02]  d Ewald  = 0.5017580E-05-0.893E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1569: real time      0.1569


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733490  see above
  kinetic energy EKIN   =         0.027301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.81 K)
  nose potential ES     =        -0.003040
  nose kinetic   EPS    =         0.000014
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.007
    WAVPRE:  cpu time      0.0756: real time      0.0763
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3449: real time      1.3473


--------------------------------------- Ionic step      169  -------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0753
    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
    CHARGE:  cpu time      0.1178: real time      0.1178
    MIXING:  cpu time      0.1210: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4226: real time      0.4229

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3721622E-05  (-0.2116293E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.13059E-03    rms(broyden)= 0.13055E-03
  rms(prec ) = 0.18243E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789689
  -Hartree energ DENC   =       -26.55859960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635820
  PAW double counting   =        20.27330799      -20.31829294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14785027
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349330 eV

  energy without entropy =       -6.73349330  energy(sigma->0) =       -6.73349330


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0568
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1804: real time      0.1810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2493358E-06  (-0.5575941E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789689
  -Hartree energ DENC   =       -26.55851796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635431
  PAW double counting   =        20.27336445      -20.31834953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14792815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349355 eV

  energy without entropy =       -6.73349355  energy(sigma->0) =       -6.73349355


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3363       2 -41.3369
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3858     alpha+bet : -0.0552

 val. band max:      -10.0739640770   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1706138244   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9033502525
 Fermi energy:        -9.9973826956

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1706      0.00000
      3       0.2068      0.00000
      4       0.9293      0.00000
      5       0.9315      0.00000
      6       1.3346      0.00000
      7       1.3711      0.00000
      8       1.4016      0.00000
      9       1.8717      0.00000
     10       2.2820      0.00000
     11       2.2845      0.00000
     12       2.7000      0.00000
     13       2.7027      0.00000
     14       2.7398      0.00000
     15       2.8403      0.00000
     16       2.8694      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.002   0.015   0.001
  0.001   0.002  -0.340   0.003   0.000
  0.007   0.015   0.003  -0.325   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.053  -0.317  -0.015
 -0.406   0.059   0.008   0.046   0.002
 -0.053   0.008   0.001   0.006   0.000
 -0.317   0.046   0.006   0.036   0.002
 -0.015   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1360
    FORLOC:  cpu time      0.0096: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0194
    STRESS:  cpu time      0.1129: real time      0.1130
    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      -2.69587    -2.24062    14.78438     0.13539     2.92098     0.80710
  Hartree     8.05830     8.11878    10.38060     0.01765     0.38068     0.10519
  E(xc)      -5.84648    -5.84080    -5.62857     0.00170     0.03663     0.01012
  Local     -14.94870   -15.29670   -28.31016    -0.10285    -2.21904    -0.61315
  n-local    -5.07719    -5.09732    -5.84911    -0.00600    -0.12977    -0.03586
  augment     0.25919     0.25794     0.20922    -0.00039    -0.00839    -0.00232
  Kinetic    20.21240    20.03053    13.22934    -0.05440    -1.17372    -0.32431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02860    -0.05845    -1.17456    -0.00890    -0.19264    -0.05323
  in kB      -0.04582    -0.09365    -1.88185    -0.01427    -0.30864    -0.08528
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.040      -0.014      -1.880       0.008      -0.322      -0.089

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.891E+00 -.322E+01 -.192E+02   0.103E+01 0.371E+01 0.221E+02   -.202E+00 -.731E+00 -.436E+01   0.864E-05 0.313E-04 0.298E-03
   0.891E+00 0.322E+01 0.192E+02   -.103E+01 -.371E+01 -.221E+02   0.202E+00 0.731E+00 0.436E+01   0.115E-04 0.430E-04 0.340E-03
 -----------------------------------------------------------------------------------------------
   -.328E-04 -.123E-03 -.877E-03   0.000E+00 0.000E+00 0.000E+00   -.178E-05 -.666E-05 -.774E-04   0.201E-04 0.743E-04 0.638E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.01826      5.06610      5.39408        -0.067398     -0.243733     -1.453499
      4.98174      4.93390      4.60592         0.067384      0.243677      1.453182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000014     -0.000056     -0.000317


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349355 eV

  energy  without entropy=       -6.73349355  energy(sigma->0) =       -6.73349355
 d Force = 0.1252149E-05[-0.242E-03, 0.245E-03]  d Energy = 0.3212980E-05-0.196E-05
 d Force = 0.5655212E-05[ 0.371E-02,-0.370E-02]  d Ewald  = 0.5656221E-05-0.101E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1613: real time      0.1613


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733494  see above
  kinetic energy EKIN   =         0.027406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.03 K)
  nose potential ES     =        -0.003137
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 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      0.0770: real time      0.0770
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0089: real time      0.0090
     LOOP+:  cpu time      1.3524: real time      1.3547


--------------------------------------- Ionic step      170  -------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    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      0.1138: real time      0.1138
    MIXING:  cpu time      0.1196: real time      0.1196
    --------------------------------------------
      LOOP:  cpu time      0.4187: real time      0.4188

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4777056E-06  (-0.3607627E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.13349E-03    rms(broyden)= 0.13343E-03
  rms(prec ) = 0.17109E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789063
  -Hartree energ DENC   =       -26.55772590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632259
  PAW double counting   =        20.27643825      -20.32142437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14868047
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349282 eV

  energy without entropy =       -6.73349282  energy(sigma->0) =       -6.73349282


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1652: real time      0.1653

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3478511E-06  (-0.7564257E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84789063
  -Hartree energ DENC   =       -26.55772754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632024
  PAW double counting   =        20.27639487      -20.32138083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14867698
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349317 eV

  energy without entropy =       -6.73349317  energy(sigma->0) =       -6.73349317


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3372       2 -41.3366
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4112     alpha+bet : -0.0552

 val. band max:      -10.0743384876   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1866067513   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8877317364
 Fermi energy:        -9.9978845008

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1866      0.00000
      3       0.2099      0.00000
      4       0.9259      0.00000
      5       0.9267      0.00000
      6       1.3207      0.00000
      7       1.3548      0.00000
      8       1.3662      0.00000
      9       1.8279      0.00000
     10       2.2262      0.00000
     11       2.2316      0.00000
     12       2.6871      0.00000
     13       2.6879      0.00000
     14       2.7198      0.00000
     15       2.8218      0.00000
     16       2.8475      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.001   0.007   0.000
 -4.033  -6.864   0.003   0.015   0.001
  0.001   0.003  -0.340   0.003   0.000
  0.007   0.015   0.003  -0.325   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.059  -0.316  -0.016
 -0.406   0.059   0.009   0.046   0.002
 -0.059   0.009   0.001   0.007   0.000
 -0.316   0.046   0.007   0.036   0.002
 -0.016   0.002   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1338: real time      0.1338
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1229: real time      0.1229
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1220: real time      0.1220
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.68665    -2.11880    14.65334     0.16871     3.24982     0.89719
  Hartree     8.05961     8.13505    10.36331     0.02199     0.42354     0.11693
  E(xc)      -5.84632    -5.83924    -5.63015     0.00212     0.04075     0.01125
  Local     -14.95582   -15.38990   -28.21017    -0.12816    -2.46887    -0.68159
  n-local    -5.07763    -5.10274    -5.84336    -0.00748    -0.14438    -0.03986
  augment     0.25916     0.25757     0.20960    -0.00048    -0.00933    -0.00257
  Kinetic    20.20895    19.98210    13.28185    -0.06778    -1.30586    -0.36051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02894    -0.06621    -1.16583    -0.01109    -0.21433    -0.05917
  in kB      -0.04637    -0.10608    -1.86787    -0.01777    -0.34339    -0.09480
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.040      -0.027      -1.865       0.004      -0.359      -0.099

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.994E+00 -.360E+01 -.191E+02   0.114E+01 0.414E+01 0.220E+02   -.225E+00 -.816E+00 -.434E+01   -.145E-04 -.525E-04 -.322E-03
   0.994E+00 0.360E+01 0.191E+02   -.114E+01 -.414E+01 -.220E+02   0.225E+00 0.816E+00 0.434E+01   -.153E-04 -.547E-04 -.348E-03
 -----------------------------------------------------------------------------------------------
   0.427E-04 0.150E-03 0.938E-03   0.000E+00 0.000E+00 0.000E+00   0.220E-05 0.775E-05 0.839E-04   -.298E-04 -.107E-03 -.670E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02038      5.07382      5.39260        -0.075200     -0.272217     -1.447835
      4.97962      4.92618      4.60740         0.075215      0.272268      1.448188
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000051      0.000352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349317 eV

  energy  without entropy=       -6.73349317  energy(sigma->0) =       -6.73349317
 d Force = 0.5828417E-06[-0.244E-03, 0.245E-03]  d Energy =-0.3791904E-06 0.962E-06
 d Force = 0.6259052E-05[ 0.372E-02,-0.371E-02]  d Ewald  = 0.6260169E-05-0.112E-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  =        -6.733493  see above
  kinetic energy EKIN   =         0.027483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.92 K)
  nose potential ES     =        -0.003210
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.004
    WAVPRE:  cpu time      0.0747: real time      0.0747
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0100: real time      0.0100
     LOOP+:  cpu time      1.3365: real time      1.3381


--------------------------------------- Ionic step      171  -------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0775
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1134: real time      0.1135
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      0.4201: real time      0.4203

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2270963E-04  (-0.5204890E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.10419E-03    rms(broyden)= 0.10409E-03
  rms(prec ) = 0.17763E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788381
  -Hartree energ DENC   =       -26.55679761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630234
  PAW double counting   =        20.27918709      -20.32417430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14955787
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347011 eV

  energy without entropy =       -6.73347011  energy(sigma->0) =       -6.73347011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0577: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1204: real time      0.1204
    MIXING:  cpu time      0.1203: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time      0.4212: real time      0.4214

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3931436E-05  (-0.8267218E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.58109E-04    rms(broyden)= 0.58103E-04
  rms(prec ) = 0.12701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0423
  2.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788381
  -Hartree energ DENC   =       -26.55691277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630250
  PAW double counting   =        20.27914873      -20.32413556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14944718
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347405 eV

  energy without entropy =       -6.73347405  energy(sigma->0) =       -6.73347405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    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      0.1110: real time      0.1110
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.3995: real time      0.3996

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7435258E-05  (-0.1043508E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.23943E-04    rms(broyden)= 0.23941E-04
  rms(prec ) = 0.82354E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  1.2246  1.6661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788381
  -Hartree energ DENC   =       -26.55721308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631312
  PAW double counting   =        20.27903693      -20.32402369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14916500
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348148 eV

  energy without entropy =       -6.73348148  energy(sigma->0) =       -6.73348148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0558
    SETDIJ:  cpu time      0.0662: real time      0.0667
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1096: real time      0.1096
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.3994: real time      0.3998

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4764965E-05  (-0.3433637E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.14472E-04    rms(broyden)= 0.14472E-04
  rms(prec ) = 0.59326E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3897
  7.3054  1.1821  1.6818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788381
  -Hartree energ DENC   =       -26.55741545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631907
  PAW double counting   =        20.27889650      -20.32388318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14897342
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348625 eV

  energy without entropy =       -6.73348625  energy(sigma->0) =       -6.73348625


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0563
    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      0.1130: real time      0.1130
    MIXING:  cpu time      0.1254: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time      0.4031: real time      0.4033

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9100378E-05  (-0.2471183E-07)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.41195E-05    rms(broyden)= 0.41187E-05
  rms(prec ) = 0.50839E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1434
  8.4275  1.5960  1.5960  0.9540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788381
  -Hartree energ DENC   =       -26.55794454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633400
  PAW double counting   =        20.27852362      -20.32350975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846892
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349535 eV

  energy without entropy =       -6.73349535  energy(sigma->0) =       -6.73349535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1656: real time      0.1657

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1363168E-07  (-0.3306866E-10)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84788381
  -Hartree energ DENC   =       -26.55792593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633101
  PAW double counting   =        20.27852042      -20.32350641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14848469
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349536 eV

  energy without entropy =       -6.73349536  energy(sigma->0) =       -6.73349536


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3867     alpha+bet : -0.0552

 val. band max:      -10.0742423432   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1678675931   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9063747500
 Fermi energy:        -9.9976132528

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1679      0.00000
      3       0.2095      0.00000
      4       0.9323      0.00000
      5       0.9349      0.00000
      6       1.3441      0.00000
      7       1.3798      0.00000
      8       1.3946      0.00000
      9       1.8551      0.00000
     10       2.2737      0.00000
     11       2.2767      0.00000
     12       2.6958      0.00000
     13       2.7004      0.00000
     14       2.7389      0.00000
     15       2.8425      0.00000
     16       2.8772      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.000
 -4.033  -6.864   0.003   0.015   0.001
  0.002   0.003  -0.340   0.003   0.000
  0.007   0.015   0.003  -0.326   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.066  -0.315  -0.018
 -0.406   0.059   0.010   0.046   0.003
 -0.066   0.010   0.002   0.007   0.000
 -0.315   0.046   0.007   0.036   0.002
 -0.018   0.003   0.000   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1397: real time      0.1397
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1129: real time      0.1129
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1241: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.67645    -1.98395    14.50828     0.20557     3.57364     0.98589
  Hartree     8.06094     8.15295    10.34400     0.02679     0.46575     0.12849
  E(xc)      -5.84621    -5.83757    -5.63198     0.00258     0.04481     0.01236
  Local     -14.96359   -15.49296   -28.09924    -0.15617    -2.71488    -0.74898
  n-local    -5.07806    -5.10868    -5.83693    -0.00912    -0.15876    -0.04380
  augment     0.25913     0.25716     0.21003    -0.00058    -0.01026    -0.00283
  Kinetic    20.20481    19.92815    13.33976    -0.08260    -1.43599    -0.39616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02969    -0.07517    -1.15633    -0.01352    -0.23569    -0.06502
  in kB      -0.04757    -0.12043    -1.85265    -0.02166    -0.37762    -0.10417
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.042      -0.042      -1.849      -0.000      -0.394      -0.109

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.110E+01 -.397E+01 -.191E+02   0.126E+01 0.458E+01 0.219E+02   -.249E+00 -.901E+00 -.432E+01   -.839E-06 -.260E-05 -.173E-04
   0.110E+01 0.397E+01 0.191E+02   -.126E+01 -.458E+01 -.219E+02   0.249E+00 0.901E+00 0.432E+01   -.872E-07 0.910E-07 -.484E-05
 -----------------------------------------------------------------------------------------------
   0.136E-05 0.402E-05 0.273E-04   0.000E+00 0.000E+00 0.000E+00   0.174E-06 -.149E-07 0.242E-05   -.926E-06 -.251E-05 -.221E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02249      5.08152      5.39096        -0.082990     -0.300609     -1.441946
      4.97751      4.91848      4.60904         0.082991      0.300611      1.441954
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349536 eV

  energy  without entropy=       -6.73349536  energy(sigma->0) =       -6.73349536
 d Force = 0.2929250E-06[-0.244E-03, 0.245E-03]  d Energy = 0.2188183E-05-0.190E-05
 d Force = 0.6822736E-05[ 0.373E-02,-0.372E-02]  d Ewald  = 0.6823954E-05-0.122E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733495  see above
  kinetic energy EKIN   =         0.027531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.48 K)
  nose potential ES     =        -0.003255
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.003
    WAVPRE:  cpu time      0.0751: real time      0.0751
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      2.9612: real time      2.9638


--------------------------------------- Ionic step      172  -------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0655: real time      0.0655
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1056: real time      0.1056
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4127: real time      0.4128

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6002253E-06  (-0.3797591E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.52291E-04    rms(broyden)= 0.52194E-04
  rms(prec ) = 0.11186E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787648
  -Hartree energ DENC   =       -26.55872754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636147
  PAW double counting   =        20.27981341      -20.32479806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14770693
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349475 eV

  energy without entropy =       -6.73349475  energy(sigma->0) =       -6.73349475


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0565
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0576: real time      0.0576
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1805: real time      0.1805

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3581471E-06  (-0.9639937E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84787648
  -Hartree energ DENC   =       -26.55864657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635939
  PAW double counting   =        20.27987832      -20.32486332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14778583
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349510 eV

  energy without entropy =       -6.73349510  energy(sigma->0) =       -6.73349510


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3363
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3864     alpha+bet : -0.0552

 val. band max:      -10.0738929153   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1713095930   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9025833223
 Fermi energy:        -9.9973276797

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1713      0.00000
      3       0.2058      0.00000
      4       0.9286      0.00000
      5       0.9325      0.00000
      6       1.3357      0.00000
      7       1.3667      0.00000
      8       1.4008      0.00000
      9       1.8685      0.00000
     10       2.2838      0.00000
     11       2.2855      0.00000
     12       2.6956      0.00000
     13       2.7025      0.00000
     14       2.7429      0.00000
     15       2.8404      0.00000
     16       2.8667      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.000
 -4.033  -6.864   0.003   0.015   0.001
  0.002   0.003  -0.340   0.003   0.000
  0.007   0.015   0.003  -0.326   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.072  -0.313  -0.020
 -0.406   0.059   0.010   0.046   0.003
 -0.072   0.010   0.002   0.008   0.001
 -0.313   0.046   0.008   0.035   0.002
 -0.020   0.003   0.001   0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1348: real time      0.1348
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0193: real time      0.0194
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1222: real time      0.1223
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.66530    -1.83631    14.34949     0.24592     3.89172     1.07301
  Hartree     8.06234     8.17247    10.32280     0.03205     0.50720     0.13984
  E(xc)      -5.84611    -5.83577    -5.63400     0.00308     0.04880     0.01346
  Local     -14.97204   -15.60572   -27.97771    -0.18682    -2.95651    -0.81516
  n-local    -5.07852    -5.11517    -5.82988    -0.01091    -0.17289    -0.04767
  augment     0.25909     0.25671     0.21049    -0.00070    -0.01118    -0.00308
  Kinetic    20.20015    19.86898    13.40304    -0.09880    -1.56380    -0.43116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03063    -0.08507    -1.14603    -0.01618    -0.25665    -0.07076
  in kB      -0.04908    -0.13630    -1.83614    -0.02592    -0.41120    -0.11337
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.043      -0.058      -1.832      -0.005      -0.430      -0.118

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+01 -.435E+01 -.190E+02   0.138E+01 0.501E+01 0.218E+02   -.272E+00 -.986E+00 -.430E+01   -.958E-05 -.347E-04 -.163E-03
   0.120E+01 0.435E+01 0.190E+02   -.138E+01 -.501E+01 -.218E+02   0.272E+00 0.986E+00 0.430E+01   -.603E-05 -.215E-04 -.993E-04
 -----------------------------------------------------------------------------------------------
   0.209E-04 0.738E-04 0.356E-03   0.000E+00 0.000E+00 0.000E+00   0.167E-05 0.541E-05 0.346E-04   -.156E-04 -.562E-04 -.262E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02459      5.08918      5.38916        -0.090722     -0.328806     -1.435147
      4.97541      4.91082      4.61084         0.090729      0.328829      1.435275
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000023      0.000129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349510 eV

  energy  without entropy=       -6.73349510  energy(sigma->0) =       -6.73349510
 d Force = 0.8309997E-06[-0.244E-03, 0.246E-03]  d Energy =-0.2557099E-06 0.109E-05
 d Force = 0.7341241E-05[ 0.374E-02,-0.372E-02]  d Ewald  = 0.7332751E-05 0.849E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.027550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.71 K)
  nose potential ES     =        -0.003272
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.82E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.001
    WAVPRE:  cpu time      0.0744: real time      0.0744
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0084
     LOOP+:  cpu time      1.3355: real time      1.3371


--------------------------------------- Ionic step      173  -------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0508: real time      0.0508
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1065: real time      0.1065
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4219: real time      0.4220

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2720355E-06  (-0.3198069E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394104 magnetization 

 Broyden mixing:
  rms(total) = 0.73118E-04    rms(broyden)= 0.73062E-04
  rms(prec ) = 0.17045E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786866
  -Hartree energ DENC   =       -26.55926866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18639045
  PAW double counting   =        20.28093635      -20.32592097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14718673
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349447 eV

  energy without entropy =       -6.73349447  energy(sigma->0) =       -6.73349447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0560
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1650: real time      0.1650

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8044424E-06  (-0.3841361E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786866
  -Hartree energ DENC   =       -26.55909894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638111
  PAW double counting   =        20.28097872      -20.32596341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14734785
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349528 eV

  energy without entropy =       -6.73349528  energy(sigma->0) =       -6.73349528


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3361       2 -41.3364
 
 
 
 E-fermi :  -9.9972     XC(G=0):  -0.3918     alpha+bet : -0.0552

 val. band max:      -10.0736739228   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1774493150   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8962246078
 Fermi energy:        -9.9971528812

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0737      2.00000
      2      -0.1774      0.00000
      3       0.2036      0.00000
      4       0.9241      0.00000
      5       0.9279      0.00000
      6       1.3266      0.00000
      7       1.3579      0.00000
      8       1.3983      0.00000
      9       1.8669      0.00000
     10       2.2812      0.00000
     11       2.2837      0.00000
     12       2.6918      0.00000
     13       2.6979      0.00000
     14       2.7373      0.00000
     15       2.8335      0.00000
     16       2.8595      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.000
 -4.033  -6.864   0.004   0.014   0.001
  0.002   0.004  -0.340   0.004   0.000
  0.007   0.014   0.004  -0.326   0.001
  0.000   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.078  -0.312  -0.021
 -0.406   0.059   0.011   0.045   0.003
 -0.078   0.011   0.002   0.009   0.001
 -0.312   0.045   0.009   0.035   0.002
 -0.021   0.003   0.001   0.002   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      0.0194: real time      0.0194
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1236: real time      0.1236
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.65321    -1.67621    14.17729     0.28966     4.20337     1.15835
  Hartree     8.06390     8.19369    10.29986     0.03775     0.54781     0.15096
  E(xc)      -5.84598    -5.83381    -5.63617     0.00363     0.05271     0.01452
  Local     -14.98123   -15.72805   -27.84599    -0.22005    -3.19324    -0.87998
  n-local    -5.07902    -5.12222    -5.82225    -0.01285    -0.18673    -0.05146
  augment     0.25905     0.25625     0.21099    -0.00083    -0.01209    -0.00332
  Kinetic    20.19519    19.80489    13.47172    -0.11638    -1.68901    -0.46545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03156    -0.09571    -1.13480    -0.01906    -0.27718    -0.07638
  in kB      -0.05057    -0.15334    -1.81815    -0.03054    -0.44409    -0.12237
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.045      -0.076      -1.813      -0.009      -0.464      -0.128

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.130E+01 -.472E+01 -.189E+02   0.150E+01 0.543E+01 0.217E+02   -.295E+00 -.107E+01 -.428E+01   0.687E-05 0.238E-04 0.118E-03
   0.130E+01 0.472E+01 0.189E+02   -.150E+01 -.543E+01 -.217E+02   0.295E+00 0.107E+01 0.428E+01   0.139E-04 0.508E-04 0.226E-03
 -----------------------------------------------------------------------------------------------
   -.300E-04 -.105E-03 -.468E-03   0.000E+00 0.000E+00 0.000E+00   -.224E-05 -.686E-05 -.433E-04   0.207E-04 0.745E-04 0.344E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02668      5.09681      5.38719        -0.098422     -0.356892     -1.427962
      4.97332      4.90319      4.61281         0.098410      0.356854      1.427795
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000038     -0.000167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73349528 eV

  energy  without entropy=       -6.73349528  energy(sigma->0) =       -6.73349528
 d Force = 0.1784940E-05[-0.243E-03, 0.246E-03]  d Energy = 0.1742598E-06 0.161E-05
 d Force = 0.7810112E-05[ 0.374E-02,-0.372E-02]  d Ewald  = 0.7821399E-05-0.113E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1607: real time      0.1607


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733495  see above
  kinetic energy EKIN   =         0.027541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.60 K)
  nose potential ES     =        -0.003262
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-0.999
    WAVPRE:  cpu time      0.0749: real time      0.0749
    FEWALD:  cpu time      0.0012: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3333: real time      1.3348


--------------------------------------- Ionic step      174  -------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0766
    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      0.1095: real time      0.1095
    MIXING:  cpu time      0.1219: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      0.4167: real time      0.4169

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5268519E-05  (-0.4036859E-06)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.13651E-03    rms(broyden)= 0.13648E-03
  rms(prec ) = 0.19427E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786043
  -Hartree energ DENC   =       -26.55869485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636098
  PAW double counting   =        20.28191796      -20.32690254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14772815
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349974 eV

  energy without entropy =       -6.73349974  energy(sigma->0) =       -6.73349974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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
    --------------------------------------------
      LOOP:  cpu time      0.1803: real time      0.1804

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3006705E-06  (-0.6055952E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84786043
  -Hartree energ DENC   =       -26.55861231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635839
  PAW double counting   =        20.28200561      -20.32699044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14780816
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350004 eV

  energy without entropy =       -6.73350004  energy(sigma->0) =       -6.73350004


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3362
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3867     alpha+bet : -0.0552

 val. band max:      -10.0739040800   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715689869   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9023350931
 Fermi energy:        -9.9973391591

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1716      0.00000
      3       0.2063      0.00000
      4       0.9286      0.00000
      5       0.9308      0.00000
      6       1.3355      0.00000
      7       1.3666      0.00000
      8       1.4006      0.00000
      9       1.8714      0.00000
     10       2.2815      0.00000
     11       2.2851      0.00000
     12       2.6987      0.00000
     13       2.7027      0.00000
     14       2.7387      0.00000
     15       2.8404      0.00000
     16       2.8666      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.001
 -4.033  -6.864   0.004   0.014   0.001
  0.002   0.004  -0.340   0.004   0.000
  0.007   0.014   0.004  -0.326   0.001
  0.001   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.084  -0.310  -0.023
 -0.406   0.059   0.012   0.045   0.003
 -0.084   0.012   0.003   0.009   0.001
 -0.310   0.045   0.009   0.035   0.003
 -0.023   0.003   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1328: real time      0.1328
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.64022    -1.50399    13.99207     0.33669     4.50791     1.24173
  Hartree     8.06568     8.21663    10.27532     0.04388     0.58750     0.16183
  E(xc)      -5.84579    -5.83163    -5.63845     0.00422     0.05653     0.01557
  Local     -14.99121   -15.85975   -27.70451    -0.25578    -3.42461    -0.94333
  n-local    -5.07962    -5.12985    -5.81409    -0.01494    -0.20026    -0.05517
  augment     0.25902     0.25578     0.21155    -0.00097    -0.01297    -0.00356
  Kinetic    20.19014    19.73623    13.54583    -0.13527    -1.81139    -0.49895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03225    -0.10684    -1.12254    -0.02216    -0.29729    -0.08188
  in kB      -0.05168    -0.17118    -1.79850    -0.03551    -0.47631    -0.13119
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.046      -0.095      -1.792      -0.015      -0.498      -0.137

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E+01 -.509E+01 -.188E+02   0.161E+01 0.586E+01 0.216E+02   -.318E+00 -.115E+01 -.426E+01   -.235E-04 -.846E-04 -.351E-03
   0.140E+01 0.509E+01 0.188E+02   -.161E+01 -.586E+01 -.216E+02   0.318E+00 0.115E+01 0.426E+01   -.187E-04 -.653E-04 -.298E-03
 -----------------------------------------------------------------------------------------------
   0.641E-04 0.230E-03 0.893E-03   0.000E+00 0.000E+00 0.000E+00   0.452E-05 0.168E-04 0.794E-04   -.422E-04 -.150E-03 -.650E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.02876      5.10440      5.38506        -0.106053     -0.384753     -1.419907
      4.97124      4.89560      4.61494         0.106080      0.384850      1.420230
 -----------------------------------------------------------------------------------
    total drift:                                0.000026      0.000097      0.000322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350004 eV

  energy  without entropy=       -6.73350004  energy(sigma->0) =       -6.73350004
 d Force = 0.2808296E-05[-0.242E-03, 0.247E-03]  d Energy = 0.4764747E-05-0.196E-05
 d Force = 0.8225706E-05[ 0.374E-02,-0.372E-02]  d Ewald  = 0.8227160E-05-0.145E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733500  see above
  kinetic energy EKIN   =         0.027503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.16 K)
  nose potential ES     =        -0.003223
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 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      0.0781: real time      0.0781
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0084: real time      0.0085
     LOOP+:  cpu time      1.3405: real time      1.3422


--------------------------------------- Ionic step      175  -------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0753
    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      0.1206: real time      0.1206
    MIXING:  cpu time      0.1199: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time      0.4237: real time      0.4238

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2537206E-05  (-0.5597327E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.13834E-03    rms(broyden)= 0.13828E-03
  rms(prec ) = 0.17691E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785184
  -Hartree energ DENC   =       -26.55777015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632641
  PAW double counting   =        20.28273094      -20.32771706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861070
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350228 eV

  energy without entropy =       -6.73350228  energy(sigma->0) =       -6.73350228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0605
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1850: real time      0.1851

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.3255367E-06  (-0.7740560E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84785184
  -Hartree energ DENC   =       -26.55776222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632312
  PAW double counting   =        20.28269028      -20.32767619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14861587
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350261 eV

  energy without entropy =       -6.73350261  energy(sigma->0) =       -6.73350261


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3372
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4058     alpha+bet : -0.0552

 val. band max:      -10.0743079359   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1824671095   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8918408263
 Fermi energy:        -9.9978501398

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1825      0.00000
      3       0.2105      0.00000
      4       0.9260      0.00000
      5       0.9287      0.00000
      6       1.3319      0.00000
      7       1.3568      0.00000
      8       1.3675      0.00000
      9       1.8442      0.00000
     10       2.2248      0.00000
     11       2.2380      0.00000
     12       2.6913      0.00000
     13       2.6941      0.00000
     14       2.7226      0.00000
     15       2.8334      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
 -2.341  -4.033   0.002   0.007   0.001
 -4.033  -6.864   0.004   0.014   0.001
  0.002   0.004  -0.340   0.004   0.000
  0.007   0.014   0.004  -0.326   0.001
  0.001   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.090  -0.308  -0.025
 -0.406   0.059   0.013   0.045   0.004
 -0.090   0.013   0.003   0.010   0.001
 -0.308   0.045   0.010   0.034   0.003
 -0.025   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1298: real time      0.1298
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1127: real time      0.1127
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1220: real time      0.1221
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.62635    -1.32006    13.79426     0.38691     4.80469     1.32297
  Hartree     8.06762     8.24116    10.24917     0.05043     0.62619     0.17242
  E(xc)      -5.84557    -5.82929    -5.64087     0.00485     0.06025     0.01659
  Local     -15.00190   -16.00044   -27.55349    -0.29393    -3.65009    -1.00506
  n-local    -5.08027    -5.13801    -5.80540    -0.01717    -0.21345    -0.05878
  augment     0.25898     0.25529     0.21213    -0.00111    -0.01382    -0.00380
  Kinetic    20.18485    19.66299    13.62503    -0.15545    -1.93064    -0.53160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03289    -0.11861    -1.10942    -0.02547    -0.31687    -0.08725
  in kB      -0.05269    -0.19004    -1.77749    -0.04081    -0.50769    -0.13979
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.047      -0.115      -1.771      -0.020      -0.531      -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
 -----------------------------------------------------------------------------------------------
   -.150E+01 -.546E+01 -.187E+02   0.173E+01 0.628E+01 0.215E+02   -.341E+00 -.124E+01 -.423E+01   0.244E-04 0.878E-04 0.345E-03
   0.150E+01 0.546E+01 0.187E+02   -.173E+01 -.628E+01 -.215E+02   0.341E+00 0.124E+01 0.423E+01   0.240E-04 0.874E-04 0.325E-03
 -----------------------------------------------------------------------------------------------
   -.656E-04 -.240E-03 -.937E-03   0.000E+00 0.000E+00 0.000E+00   -.398E-05 -.149E-04 -.846E-04   0.483E-04 0.175E-03 0.669E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03082      5.11194      5.38278        -0.113687     -0.412677     -1.411875
      4.96918      4.88806      4.61722         0.113666      0.412597      1.411523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000021     -0.000080     -0.000352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350261 eV

  energy  without entropy=       -6.73350261  energy(sigma->0) =       -6.73350261
 d Force = 0.3118830E-05[-0.242E-03, 0.248E-03]  d Energy = 0.2562072E-05 0.557E-06
 d Force = 0.8584769E-05[ 0.373E-02,-0.371E-02]  d Ewald  = 0.8586278E-05-0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1559: real time      0.1560


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733503  see above
  kinetic energy EKIN   =         0.027437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.39 K)
  nose potential ES     =        -0.003158
  nose kinetic   EPS    =         0.000007
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.996
    WAVPRE:  cpu time      0.0768: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      1.3473: real time      1.3491


--------------------------------------- Ionic step      176  -------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    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      0.1202: real time      0.1202
    MIXING:  cpu time      0.1340: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time      0.4379: real time      0.4381

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2277070E-04  (-0.7408139E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.10597E-03    rms(broyden)= 0.10587E-03
  rms(prec ) = 0.18414E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784296
  -Hartree energ DENC   =       -26.55671698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630221
  PAW double counting   =        20.28288633      -20.32787354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14960692
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73347951 eV

  energy without entropy =       -6.73347951  energy(sigma->0) =       -6.73347951


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0750: real time      0.0750
     EDDAV:  cpu time      0.0586: real time      0.0586
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1260: real time      0.1260
    --------------------------------------------
      LOOP:  cpu time      0.4406: real time      0.4407

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4361779E-05  (-0.8499768E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.59017E-04    rms(broyden)= 0.59010E-04
  rms(prec ) = 0.13291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0090
  2.0090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784296
  -Hartree energ DENC   =       -26.55683736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630188
  PAW double counting   =        20.28285067      -20.32783746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14949099
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348387 eV

  energy without entropy =       -6.73348387  energy(sigma->0) =       -6.73348387


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0567
    SETDIJ:  cpu time      0.0656: real time      0.0661
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1253: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4049: real time      0.4055

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8165687E-05  (-0.1139135E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.24706E-04    rms(broyden)= 0.24703E-04
  rms(prec ) = 0.87126E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4423
  1.1848  1.6998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784296
  -Hartree energ DENC   =       -26.55716325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631389
  PAW double counting   =        20.28274024      -20.32772701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14918529
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349204 eV

  energy without entropy =       -6.73349204  energy(sigma->0) =       -6.73349204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0573
    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      0.1113: real time      0.1113
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4010: real time      0.4012

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5224056E-05  (-0.3713691E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.14730E-04    rms(broyden)= 0.14730E-04
  rms(prec ) = 0.62637E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4026
  7.3371  1.1644  1.7063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784296
  -Hartree energ DENC   =       -26.55738022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632012
  PAW double counting   =        20.28258676      -20.32757344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14897986
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349726 eV

  energy without entropy =       -6.73349726  energy(sigma->0) =       -6.73349726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0657: 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      0.1233: real time      0.1233
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4095: real time      0.4096

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9813969E-05  (-0.2677725E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.43173E-05    rms(broyden)= 0.43165E-05
  rms(prec ) = 0.54615E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1527
  8.4418  0.9619  1.6036  1.6036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784296
  -Hartree energ DENC   =       -26.55794193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633540
  PAW double counting   =        20.28217929      -20.32716538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844384
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350707 eV

  energy without entropy =       -6.73350707  energy(sigma->0) =       -6.73350707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0433: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1666

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2331098E-07  (-0.3416289E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84784296
  -Hartree energ DENC   =       -26.55792345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633239
  PAW double counting   =        20.28217991      -20.32716585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845947
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350710 eV

  energy without entropy =       -6.73350710  energy(sigma->0) =       -6.73350710


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3869     alpha+bet : -0.0552

 val. band max:      -10.0742297375   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1679600927   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9062696448
 Fermi energy:        -9.9976150485

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1680      0.00000
      3       0.2087      0.00000
      4       0.9325      0.00000
      5       0.9377      0.00000
      6       1.3469      0.00000
      7       1.3786      0.00000
      8       1.3920      0.00000
      9       1.8522      0.00000
     10       2.2726      0.00000
     11       2.2761      0.00000
     12       2.6917      0.00000
     13       2.7010      0.00000
     14       2.7427      0.00000
     15       2.8450      0.00000
     16       2.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.001
 -4.033  -6.864   0.004   0.014   0.001
  0.002   0.004  -0.339   0.005   0.000
  0.007   0.014   0.005  -0.326   0.001
  0.001   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.096  -0.306  -0.026
 -0.406   0.059   0.014   0.045   0.004
 -0.096   0.014   0.003   0.011   0.001
 -0.306   0.045   0.011   0.034   0.003
 -0.026   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1374: real time      0.1375
    FORLOC:  cpu time      0.0114: real time      0.0115
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1147: real time      0.1147
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1240: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.61163    -1.12486    13.58433     0.44020     5.09308     1.40191
  Hartree     8.06956     8.26708    10.22126     0.05737     0.66378     0.18271
  E(xc)      -5.84540    -5.82687    -5.64350     0.00552     0.06387     0.01758
  Local     -15.01312   -16.14963   -27.39298    -0.33441    -3.86918    -1.06502
  n-local    -5.08091    -5.14662    -5.79611    -0.01953    -0.22625    -0.06228
  augment     0.25894     0.25474     0.21274    -0.00126    -0.01464    -0.00403
  Kinetic    20.17891    19.58495    13.70886    -0.17686    -2.04654    -0.56332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03391    -0.13147    -1.09566    -0.02898    -0.33589    -0.09246
  in kB      -0.05433    -0.21063    -1.75545    -0.04644    -0.53816    -0.14813
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.049      -0.136      -1.748      -0.026      -0.562      -0.155

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E+01 -.582E+01 -.185E+02   0.185E+01 0.670E+01 0.213E+02   -.363E+00 -.132E+01 -.421E+01   -.421E-07 -.959E-07 0.298E-05
   0.160E+01 0.582E+01 0.185E+02   -.185E+01 -.670E+01 -.213E+02   0.363E+00 0.132E+01 0.421E+01   0.950E-06 0.347E-05 0.146E-04
 -----------------------------------------------------------------------------------------------
   -.136E-05 -.504E-05 -.215E-04   0.000E+00 0.000E+00 0.000E+00   -.888E-07 -.106E-06 -.184E-05   0.908E-06 0.337E-05 0.176E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03287      5.11942      5.38034        -0.121223     -0.440232     -1.402637
      4.96713      4.88058      4.61966         0.121223      0.440231      1.402631
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350710 eV

  energy  without entropy=       -6.73350710  energy(sigma->0) =       -6.73350710
 d Force = 0.2709134E-05[-0.241E-03, 0.247E-03]  d Energy = 0.4492570E-05-0.178E-05
 d Force = 0.8884462E-05[ 0.372E-02,-0.370E-02]  d Ewald  = 0.8886011E-05-0.155E-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  =        -6.733507  see above
  kinetic energy EKIN   =         0.027342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.29 K)
  nose potential ES     =        -0.003066
  nose kinetic   EPS    =         0.000013
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.995
    WAVPRE:  cpu time      0.0737: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0087
     LOOP+:  cpu time      3.0086: real time      3.0116


--------------------------------------- Ionic step      177  -------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0772
    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
    CHARGE:  cpu time      0.1235: real time      0.1235
    MIXING:  cpu time      0.1216: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4311: real time      0.4314

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5959111E-06  (-0.6035510E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.53050E-04    rms(broyden)= 0.52955E-04
  rms(prec ) = 0.11248E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783382
  -Hartree energ DENC   =       -26.55872498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636336
  PAW double counting   =        20.28078628      -20.32577090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14768167
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350767 eV

  energy without entropy =       -6.73350767  energy(sigma->0) =       -6.73350767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0559
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1806: real time      0.1807

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4132629E-06  (-0.7071026E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84783382
  -Hartree energ DENC   =       -26.55864497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636131
  PAW double counting   =        20.28084743      -20.32583240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14775971
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350808 eV

  energy without entropy =       -6.73350808  energy(sigma->0) =       -6.73350808


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3366
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3868     alpha+bet : -0.0552

 val. band max:      -10.0738798532   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1714614355   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9024184177
 Fermi energy:        -9.9973276050

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1715      0.00000
      3       0.2048      0.00000
      4       0.9285      0.00000
      5       0.9357      0.00000
      6       1.3390      0.00000
      7       1.3635      0.00000
      8       1.4000      0.00000
      9       1.8642      0.00000
     10       2.2832      0.00000
     11       2.2852      0.00000
     12       2.6892      0.00000
     13       2.7030      0.00000
     14       2.7474      0.00000
     15       2.8421      0.00000
     16       2.8645      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.001
 -4.033  -6.864   0.005   0.014   0.001
  0.002   0.005  -0.339   0.005   0.000
  0.007   0.014   0.005  -0.327   0.001
  0.001   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.102  -0.304  -0.028
 -0.406   0.059   0.015   0.044   0.004
 -0.102   0.015   0.004   0.011   0.001
 -0.304   0.044   0.011   0.033   0.003
 -0.028   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1401: real time      0.1401
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1131: real time      0.1131
    FORHAR:  cpu time      0.0161: 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      -2.59611    -0.91886    13.36281     0.49641     5.37252     1.47838
  Hartree     8.07154     8.29436    10.19172     0.06470     0.70019     0.19268
  E(xc)      -5.84525    -5.82434    -5.64630     0.00622     0.06737     0.01854
  Local     -15.02491   -16.30700   -27.22350    -0.37712    -4.08145    -1.12311
  n-local    -5.08156    -5.15569    -5.78629    -0.02203    -0.23866    -0.06568
  augment     0.25889     0.25415     0.21338    -0.00142    -0.01544    -0.00425
  Kinetic    20.17251    19.50246    13.79720    -0.19945    -2.15882    -0.59405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03514    -0.14517    -1.08125    -0.03268    -0.35429    -0.09749
  in kB      -0.05630    -0.23259    -1.73235    -0.05236    -0.56763    -0.15620
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.051      -0.160      -1.723      -0.032      -0.593      -0.163

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E+01 -.618E+01 -.184E+02   0.196E+01 0.712E+01 0.212E+02   -.386E+00 -.140E+01 -.418E+01   0.818E-05 0.309E-04 0.910E-04
   0.170E+01 0.618E+01 0.184E+02   -.196E+01 -.712E+01 -.212E+02   0.386E+00 0.140E+01 0.418E+01   0.130E-04 0.469E-04 0.158E-03
 -----------------------------------------------------------------------------------------------
   -.284E-04 -.103E-03 -.342E-03   0.000E+00 0.000E+00 0.000E+00   -.197E-05 -.713E-05 -.334E-04   0.211E-04 0.779E-04 0.249E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03490      5.12683      5.37775        -0.128704     -0.467592     -1.393018
      4.96510      4.87317      4.62225         0.128695      0.467560      1.392891
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009     -0.000032     -0.000126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350808 eV

  energy  without entropy=       -6.73350808  energy(sigma->0) =       -6.73350808
 d Force = 0.2175143E-05[-0.241E-03, 0.245E-03]  d Energy = 0.9858630E-06 0.119E-05
 d Force = 0.9122914E-05[ 0.370E-02,-0.369E-02]  d Ewald  = 0.9134383E-05-0.115E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1574


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733508  see above
  kinetic energy EKIN   =         0.027222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.89 K)
  nose potential ES     =        -0.002950
  nose kinetic   EPS    =         0.000019
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
    WAVPRE:  cpu time      0.0738: real time      0.0738
    FEWALD:  cpu time      0.0012: real time      0.0012
    ORTHCH:  cpu time      0.0085: real time      0.0086
     LOOP+:  cpu time      1.3589: real time      1.3609


--------------------------------------- Ionic step      178  -------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0766
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1089: real time      0.1090
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4187

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5985491E-06  (-0.5547537E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.67253E-04    rms(broyden)= 0.67198E-04
  rms(prec ) = 0.17168E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782452
  -Hartree energ DENC   =       -26.55933083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18639507
  PAW double counting   =        20.27928184      -20.32426636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14709774
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350707 eV

  energy without entropy =       -6.73350707  energy(sigma->0) =       -6.73350707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0496: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1718: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8896143E-06  (-0.4265797E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84782452
  -Hartree energ DENC   =       -26.55915303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638521
  PAW double counting   =        20.27933500      -20.32431959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14726650
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350796 eV

  energy without entropy =       -6.73350796  energy(sigma->0) =       -6.73350796


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3362
 
 
 
 E-fermi :  -9.9971     XC(G=0):  -0.3925     alpha+bet : -0.0552

 val. band max:      -10.0736332489   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1779753423   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8956579066
 Fermi energy:        -9.9971315092

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0736      2.00000
      2      -0.1780      0.00000
      3       0.2028      0.00000
      4       0.9236      0.00000
      5       0.9298      0.00000
      6       1.3299      0.00000
      7       1.3530      0.00000
      8       1.3973      0.00000
      9       1.8637      0.00000
     10       2.2807      0.00000
     11       2.2837      0.00000
     12       2.6872      0.00000
     13       2.6984      0.00000
     14       2.7397      0.00000
     15       2.8349      0.00000
     16       2.8562      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.002   0.007   0.001
 -4.033  -6.864   0.005   0.014   0.001
  0.002   0.005  -0.339   0.005   0.000
  0.007   0.014   0.005  -0.327   0.001
  0.001   0.001   0.000   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.108  -0.302  -0.030
 -0.406   0.059   0.016   0.044   0.004
 -0.108   0.016   0.004   0.012   0.001
 -0.302   0.044   0.012   0.033   0.003
 -0.030   0.004   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1379: real time      0.1379
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1125: real time      0.1125
    FORHAR:  cpu time      0.0162: real time      0.0162
    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      -2.57982    -0.70258    13.13022     0.55543     5.64247     1.55224
  Hartree     8.07364     8.32304    10.16075     0.07239     0.73536     0.20230
  E(xc)      -5.84507    -5.82168    -5.64923     0.00696     0.07075     0.01946
  Local     -15.03731   -16.47226   -27.04562    -0.42195    -4.28650    -1.17922
  n-local    -5.08225    -5.16521    -5.77599    -0.02465    -0.25065    -0.06896
  augment     0.25885     0.25353     0.21405    -0.00159    -0.01621    -0.00446
  Kinetic    20.16586    19.41592    13.89000    -0.22316    -2.26727    -0.62372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03636    -0.15951    -1.06607    -0.03656    -0.37204    -0.10235
  in kB      -0.05825    -0.25556    -1.70803    -0.05858    -0.59608    -0.16399
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.053      -0.184      -1.698      -0.039      -0.623      -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
 -----------------------------------------------------------------------------------------------
   -.180E+01 -.654E+01 -.183E+02   0.207E+01 0.753E+01 0.210E+02   -.408E+00 -.148E+01 -.415E+01   -.172E-04 -.625E-04 -.203E-03
   0.180E+01 0.654E+01 0.183E+02   -.207E+01 -.753E+01 -.210E+02   0.408E+00 0.148E+01 0.415E+01   -.742E-05 -.273E-04 -.851E-04
 -----------------------------------------------------------------------------------------------
   0.347E-04 0.128E-03 0.394E-03   0.000E+00 0.000E+00 0.000E+00   0.215E-05 0.871E-05 0.369E-04   -.246E-04 -.898E-04 -.288E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03691      5.13418      5.37501        -0.136103     -0.494634     -1.382689
      4.96309      4.86582      4.62499         0.136115      0.494681      1.382832
 -----------------------------------------------------------------------------------
    total drift:                                0.000012      0.000047      0.000143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73350796 eV

  energy  without entropy=       -6.73350796  energy(sigma->0) =       -6.73350796
 d Force = 0.1666740E-05[-0.240E-03, 0.243E-03]  d Energy =-0.1221977E-06 0.179E-05
 d Force = 0.9299195E-05[ 0.369E-02,-0.367E-02]  d Ewald  = 0.9300782E-05-0.159E-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  =        -6.733508  see above
  kinetic energy EKIN   =         0.027078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.22 K)
  nose potential ES     =        -0.002811
  nose kinetic   EPS    =         0.000026
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.81E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.992
    WAVPRE:  cpu time      0.0739: real time      0.0740
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3341: real time      1.3362


--------------------------------------- Ionic step      179  -------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0758
    SETDIJ:  cpu time      0.0658: real time      0.0659
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1086: real time      0.1086
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4184: real time      0.4185

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4232325E-05  (-0.6177845E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.13102E-03    rms(broyden)= 0.13099E-03
  rms(prec ) = 0.18560E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781510
  -Hartree energ DENC   =       -26.55864628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636035
  PAW double counting   =        20.27814564      -20.32313022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14774231
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351130 eV

  energy without entropy =       -6.73351130  energy(sigma->0) =       -6.73351130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0570
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1739

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2739103E-06  (-0.5747566E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84781510
  -Hartree energ DENC   =       -26.55856364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635722
  PAW double counting   =        20.27821631      -20.32320110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14782189
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351158 eV

  energy without entropy =       -6.73351158  energy(sigma->0) =       -6.73351158


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3363       2 -41.3368
 
 
 
 E-fermi :  -9.9974     XC(G=0):  -0.3861     alpha+bet : -0.0552

 val. band max:      -10.0739109454   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1707452252   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9031657203
 Fermi energy:        -9.9973531010

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1707      0.00000
      3       0.2068      0.00000
      4       0.9292      0.00000
      5       0.9311      0.00000
      6       1.3405      0.00000
      7       1.3639      0.00000
      8       1.4002      0.00000
      9       1.8724      0.00000
     10       2.2802      0.00000
     11       2.2856      0.00000
     12       2.6987      0.00000
     13       2.7050      0.00000
     14       2.7374      0.00000
     15       2.8432      0.00000
     16       2.8654      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.005   0.014   0.001
  0.003   0.005  -0.339   0.005   0.001
  0.007   0.014   0.005  -0.327   0.001
  0.001   0.001   0.001   0.001  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.114  -0.300  -0.031
 -0.406   0.059   0.017   0.044   0.005
 -0.114   0.017   0.005   0.012   0.001
 -0.300   0.044   0.012   0.032   0.003
 -0.031   0.005   0.001   0.003   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1385: real time      0.1385
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1132: real time      0.1132
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1246: real time      0.1246
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.56280    -0.47655    12.88716     0.61710     5.90244     1.62337
  Hartree     8.07597     8.35314    10.12854     0.08043     0.76925     0.21157
  E(xc)      -5.84482    -5.81882    -5.65222     0.00774     0.07402     0.02036
  Local     -15.05038   -16.64511   -26.85994    -0.46880    -4.48401    -1.23326
  n-local    -5.08303    -5.17522    -5.76528    -0.02739    -0.26220    -0.07212
  augment     0.25881     0.25286     0.21476    -0.00177    -0.01696    -0.00467
  Kinetic    20.15922    19.32578    13.98724    -0.24794    -2.37174    -0.65229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03729    -0.17417    -1.05000    -0.04064    -0.38920    -0.10704
  in kB      -0.05974    -0.27906    -1.68229    -0.06511    -0.62357    -0.17150
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.054      -0.209      -1.671      -0.046      -0.651      -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
 -----------------------------------------------------------------------------------------------
   -.190E+01 -.690E+01 -.181E+02   0.218E+01 0.794E+01 0.209E+02   -.430E+00 -.156E+01 -.411E+01   0.241E-04 0.876E-04 0.277E-03
   0.190E+01 0.690E+01 0.181E+02   -.218E+01 -.794E+01 -.209E+02   0.430E+00 0.156E+01 0.411E+01   0.302E-04 0.111E-03 0.329E-03
 -----------------------------------------------------------------------------------------------
   -.797E-04 -.294E-03 -.831E-03   0.000E+00 0.000E+00 0.000E+00   -.592E-05 -.213E-04 -.748E-04   0.543E-04 0.198E-03 0.605E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.03890      5.14145      5.37213        -0.143463     -0.521553     -1.372318
      4.96110      4.85855      4.62787         0.143432      0.521436      1.372018
 -----------------------------------------------------------------------------------
    total drift:                               -0.000031     -0.000117     -0.000300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351158 eV

  energy  without entropy=       -6.73351158  energy(sigma->0) =       -6.73351158
 d Force = 0.1344696E-05[-0.239E-03, 0.242E-03]  d Energy = 0.3616621E-05-0.227E-05
 d Force = 0.9413129E-05[ 0.367E-02,-0.365E-02]  d Ewald  = 0.9424593E-05-0.115E-07
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1588


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733512  see above
  kinetic energy EKIN   =         0.026913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.31 K)
  nose potential ES     =        -0.002652
  nose kinetic   EPS    =         0.000033
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0005: real time      0.0010
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.991
    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      0.0086
     LOOP+:  cpu time      1.3428: real time      1.3446


--------------------------------------- Ionic step      180  -------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0757
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1126: real time      0.1126
    MIXING:  cpu time      0.1235: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time      0.4212: real time      0.4213

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1479014E-05  (-0.7429978E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.13479E-03    rms(broyden)= 0.13474E-03
  rms(prec ) = 0.17369E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780563
  -Hartree energ DENC   =       -26.55769477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632516
  PAW double counting   =        20.27720817      -20.32219435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14864609
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350983 eV

  energy without entropy =       -6.73350983  energy(sigma->0) =       -6.73350983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0573
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1745: real time      0.1746

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6681660E-06  (-0.7801248E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84780563
  -Hartree energ DENC   =       -26.55770072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632292
  PAW double counting   =        20.27716491      -20.32215090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14863877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351049 eV

  energy without entropy =       -6.73351049  energy(sigma->0) =       -6.73351049


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3372       2 -41.3366
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4086     alpha+bet : -0.0552

 val. band max:      -10.0743193828   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1844095385   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8899098443
 Fermi energy:        -9.9978830916

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1844      0.00000
      3       0.2116      0.00000
      4       0.9225      0.00000
      5       0.9290      0.00000
      6       1.3276      0.00000
      7       1.3538      0.00000
      8       1.3654      0.00000
      9       1.8481      0.00000
     10       2.2124      0.00000
     11       2.2328      0.00000
     12       2.6895      0.00000
     13       2.6949      0.00000
     14       2.7214      0.00000
     15       2.8304      0.00000
     16       2.8445      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.006   0.014   0.002
  0.003   0.006  -0.339   0.005   0.001
  0.007   0.014   0.005  -0.327   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.120  -0.297  -0.033
 -0.406   0.059   0.017   0.043   0.005
 -0.120   0.017   0.005   0.013   0.001
 -0.297   0.043   0.013   0.032   0.004
 -0.033   0.005   0.001   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1404: real time      0.1404
    FORLOC:  cpu time      0.0100: real time      0.0100
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1131: real time      0.1132
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.54509    -0.24129    12.63418     0.68127     6.15201     1.69163
  Hartree     8.07842     8.38449    10.09506     0.08880     0.80178     0.22047
  E(xc)      -5.84456    -5.81584    -5.65533     0.00854     0.07714     0.02121
  Local     -15.06400   -16.82502   -26.66675    -0.51756    -4.67363    -1.28513
  n-local    -5.08385    -5.18564    -5.75415    -0.03024    -0.27328    -0.07515
  augment     0.25876     0.25217     0.21549    -0.00196    -0.01768    -0.00485
  Kinetic    20.15240    19.23205    14.08847    -0.27373    -2.47202    -0.67973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03817    -0.18935    -1.03328    -0.04488    -0.40568    -0.11154
  in kB      -0.06115    -0.30337    -1.65550    -0.07190    -0.64996    -0.17871
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.056      -0.235      -1.643      -0.053      -0.679      -0.187

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 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 -.725E+01 -.180E+02   0.229E+01 0.834E+01 0.207E+02   -.452E+00 -.164E+01 -.408E+01   -.316E-04 -.116E-03 -.306E-03
   0.199E+01 0.725E+01 0.180E+02   -.229E+01 -.834E+01 -.207E+02   0.452E+00 0.164E+01 0.408E+01   -.320E-04 -.116E-03 -.327E-03
 -----------------------------------------------------------------------------------------------
   0.906E-04 0.328E-03 0.884E-03   0.000E+00 0.000E+00 0.000E+00   0.654E-05 0.239E-04 0.801E-04   -.636E-04 -.232E-03 -.633E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04087      5.14864      5.36910        -0.150685     -0.547988     -1.360897
      4.95913      4.85136      4.63090         0.150719      0.548108      1.361227
 -----------------------------------------------------------------------------------
    total drift:                                0.000034      0.000120      0.000331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351049 eV

  energy  without entropy=       -6.73351049  energy(sigma->0) =       -6.73351049
 d Force = 0.1085884E-05[-0.238E-03, 0.240E-03]  d Energy =-0.1084758E-05 0.217E-05
 d Force = 0.9465268E-05[ 0.364E-02,-0.362E-02]  d Ewald  = 0.9466842E-05-0.157E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1604: real time      0.1605


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733510  see above
  kinetic energy EKIN   =         0.026731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.20 K)
  nose potential ES     =        -0.002476
  nose kinetic   EPS    =         0.000040
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.990
    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      1.3509: real time      1.3525


--------------------------------------- Ionic step      181  -------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0754
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1160: real time      0.1161
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4230: real time      0.4231

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2411425E-04  (-0.8942983E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.10403E-03    rms(broyden)= 0.10393E-03
  rms(prec ) = 0.18562E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779617
  -Hartree energ DENC   =       -26.55666629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630236
  PAW double counting   =        20.27615825      -20.32114551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14961712
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348571 eV

  energy without entropy =       -6.73348571  energy(sigma->0) =       -6.73348571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0589
    SETDIJ:  cpu time      0.0675: real time      0.0675
     EDDAV:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1128: real time      0.1128
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4199: real time      0.4202

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4614839E-05  (-0.8707296E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.58614E-04    rms(broyden)= 0.58608E-04
  rms(prec ) = 0.13610E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0286
  2.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779617
  -Hartree energ DENC   =       -26.55679737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630291
  PAW double counting   =        20.27613576      -20.32112261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14949161
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349033 eV

  energy without entropy =       -6.73349033  energy(sigma->0) =       -6.73349033


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0663: real time      0.0662
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1095: real time      0.1095
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.3968: real time      0.3969

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8853475E-05  (-0.1226945E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.25805E-04    rms(broyden)= 0.25803E-04
  rms(prec ) = 0.89647E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4565
  1.2233  1.6898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779617
  -Hartree energ DENC   =       -26.55713431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631411
  PAW double counting   =        20.27600968      -20.32099645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14917481
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349918 eV

  energy without entropy =       -6.73349918  energy(sigma->0) =       -6.73349918


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    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      0.1083: real time      0.1083
    MIXING:  cpu time      0.1244: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.3986: real time      0.3988

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6002653E-05  (-0.4778343E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.14810E-04    rms(broyden)= 0.14810E-04
  rms(prec ) = 0.61805E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4966
  7.6085  1.1618  1.7196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779617
  -Hartree energ DENC   =       -26.55738070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632104
  PAW double counting   =        20.27583314      -20.32081981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14894144
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350518 eV

  energy without entropy =       -6.73350518  energy(sigma->0) =       -6.73350518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0591
    SETDIJ:  cpu time      0.0659: real time      0.0659
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1245: real time      0.1246
    MIXING:  cpu time      0.1252: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      0.4185: real time      0.4186

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9562829E-05  (-0.2598878E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.45017E-05    rms(broyden)= 0.45008E-05
  rms(prec ) = 0.59636E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1746
  8.4500  0.9642  1.6422  1.6422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779617
  -Hartree energ DENC   =       -26.55793043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633586
  PAW double counting   =        20.27543493      -20.32042103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14841668
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351474 eV

  energy without entropy =       -6.73351474  energy(sigma->0) =       -6.73351474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0557
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0434: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4260205E-07  (-0.4341771E-10)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84779617
  -Hartree energ DENC   =       -26.55790945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633249
  PAW double counting   =        20.27543631      -20.32042224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843450
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351479 eV

  energy without entropy =       -6.73351479  energy(sigma->0) =       -6.73351479


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3873     alpha+bet : -0.0552

 val. band max:      -10.0742172496   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1682233870   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9059938626
 Fermi energy:        -9.9976213040

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1682      0.00000
      3       0.2076      0.00000
      4       0.9327      0.00000
      5       0.9411      0.00000
      6       1.3501      0.00000
      7       1.3765      0.00000
      8       1.3891      0.00000
      9       1.8478      0.00000
     10       2.2712      0.00000
     11       2.2756      0.00000
     12       2.6868      0.00000
     13       2.7016      0.00000
     14       2.7469      0.00000
     15       2.8475      0.00000
     16       2.8716      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.006   0.014   0.002
  0.003   0.006  -0.338   0.006   0.001
  0.007   0.014   0.006  -0.327   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.125  -0.295  -0.035
 -0.406   0.059   0.018   0.043   0.005
 -0.125   0.018   0.006   0.013   0.002
 -0.295   0.043   0.013   0.031   0.004
 -0.035   0.005   0.002   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1388: real time      0.1389
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1134: real time      0.1134
    FORHAR:  cpu time      0.0167: real time      0.0167
    MIXING:  cpu time      0.1248: real time      0.1248
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.52673     0.00262    12.37190     0.74780     6.39079     1.75694
  Hartree     8.08083     8.41687    10.06018     0.09747     0.83291     0.22898
  E(xc)      -5.84434    -5.81281    -5.65861     0.00938     0.08014     0.02203
  Local     -15.07801   -17.01144   -26.46621    -0.56810    -4.85504    -1.33474
  n-local    -5.08464    -5.19640    -5.74255    -0.03320    -0.28389    -0.07805
  augment     0.25872     0.25147     0.21624    -0.00215    -0.01836    -0.00504
  Kinetic    20.14499    19.13452    14.19320    -0.30046    -2.56799    -0.70598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03945    -0.20542    -1.01611    -0.04926    -0.42143    -0.11585
  in kB      -0.06320    -0.32912    -1.62799    -0.07892    -0.67520    -0.18561
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.64 kB
  Total+kin.    -0.058      -0.262      -1.615      -0.061      -0.705      -0.194

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.209E+01 -.759E+01 -.178E+02   0.240E+01 0.874E+01 0.205E+02   -.473E+00 -.172E+01 -.405E+01   -.180E-05 -.641E-05 -.165E-04
   0.209E+01 0.759E+01 0.178E+02   -.240E+01 -.874E+01 -.205E+02   0.473E+00 0.172E+01 0.405E+01   -.671E-06 -.224E-05 -.644E-05
 -----------------------------------------------------------------------------------------------
   0.328E-05 0.120E-04 0.290E-04   0.000E+00 0.000E+00 0.000E+00   0.239E-06 0.105E-05 0.254E-05   -.247E-05 -.866E-05 -.229E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04282      5.15574      5.36594        -0.157855     -0.574174     -1.349326
      4.95718      4.84426      4.63406         0.157856      0.574178      1.349335
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.000009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351479 eV

  energy  without entropy=       -6.73351479  energy(sigma->0) =       -6.73351479
 d Force = 0.1239462E-05[-0.235E-03, 0.238E-03]  d Energy = 0.4293987E-05-0.305E-05
 d Force = 0.9456867E-05[ 0.362E-02,-0.360E-02]  d Ewald  = 0.9458420E-05-0.155E-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  =        -6.733515  see above
  kinetic energy EKIN   =         0.026536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.93 K)
  nose potential ES     =        -0.002285
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 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      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0091: real time      0.0092
     LOOP+:  cpu time      2.9739: real time      2.9762


--------------------------------------- Ionic step      182  -------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0759
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1199: real time      0.1199
    MIXING:  cpu time      0.1201: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time      0.4256: real time      0.4257

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7576108E-06  (-0.8720152E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.51116E-04    rms(broyden)= 0.51029E-04
  rms(prec ) = 0.12087E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778678
  -Hartree energ DENC   =       -26.55877631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636411
  PAW double counting   =        20.27341311      -20.31839743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14759067
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351399 eV

  energy without entropy =       -6.73351399  energy(sigma->0) =       -6.73351399


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6620968E-06  (-0.7755823E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84778678
  -Hartree energ DENC   =       -26.55869720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636311
  PAW double counting   =        20.27347772      -20.31846250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14766899
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351465 eV

  energy without entropy =       -6.73351465  energy(sigma->0) =       -6.73351465


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3365       2 -41.3363
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3889     alpha+bet : -0.0552

 val. band max:      -10.0738344969   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1734852854   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9003492115
 Fermi energy:        -9.9973071910

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0738      2.00000
      2      -0.1735      0.00000
      3       0.2026      0.00000
      4       0.9272      0.00000
      5       0.9396      0.00000
      6       1.3401      0.00000
      7       1.3579      0.00000
      8       1.3985      0.00000
      9       1.8565      0.00000
     10       2.2817      0.00000
     11       2.2836      0.00000
     12       2.6789      0.00000
     13       2.7022      0.00000
     14       2.7524      0.00000
     15       2.8417      0.00000
     16       2.8604      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.006   0.014   0.002
  0.003   0.006  -0.338   0.006   0.001
  0.007   0.014   0.006  -0.328   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.131  -0.292  -0.036
 -0.406   0.059   0.019   0.043   0.005
 -0.131   0.019   0.006   0.014   0.002
 -0.292   0.043   0.014   0.031   0.004
 -0.036   0.005   0.002   0.004   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1317: real time      0.1317
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.50777     0.25466    12.10090     0.81653     6.61847     1.81921
  Hartree     8.08327     8.45026    10.02406     0.10642     0.86257     0.23710
  E(xc)      -5.84415    -5.80971    -5.66203     0.01024     0.08299     0.02281
  Local     -15.09242   -17.20399   -26.25890    -0.62031    -5.02797    -1.38204
  n-local    -5.08544    -5.20749    -5.73054    -0.03625    -0.29399    -0.08082
  augment     0.25867     0.25076     0.21700    -0.00234    -0.01900    -0.00522
  Kinetic    20.13720    19.03363    14.30130    -0.32807    -2.65948    -0.73099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04091    -0.22214    -0.99849    -0.05378    -0.43641    -0.11995
  in kB      -0.06554    -0.35590    -1.59976    -0.08617    -0.69920    -0.19217
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.061      -0.291      -1.585      -0.068      -0.730      -0.201

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.794E+01 -.177E+02   0.251E+01 0.914E+01 0.204E+02   -.495E+00 -.180E+01 -.401E+01   -.165E-04 -.577E-04 -.146E-03
   0.218E+01 0.794E+01 0.177E+02   -.251E+01 -.914E+01 -.204E+02   0.495E+00 0.180E+01 0.401E+01   -.115E-04 -.430E-04 -.813E-04
 -----------------------------------------------------------------------------------------------
   0.375E-04 0.134E-03 0.310E-03   0.000E+00 0.000E+00 0.000E+00   0.345E-05 0.119E-04 0.307E-04   -.280E-04 -.101E-03 -.227E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04474      5.16276      5.36264        -0.164915     -0.599928     -1.337009
      4.95526      4.83724      4.63736         0.164928      0.599973      1.337123
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000045      0.000113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351465 eV

  energy  without entropy=       -6.73351465  energy(sigma->0) =       -6.73351465
 d Force = 0.1840186E-05[-0.233E-03, 0.237E-03]  d Energy =-0.1381160E-06 0.198E-05
 d Force = 0.9389798E-05[ 0.359E-02,-0.357E-02]  d Ewald  = 0.9391312E-05-0.151E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733515  see above
  kinetic energy EKIN   =         0.026331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.55 K)
  nose potential ES     =        -0.002082
  nose kinetic   EPS    =         0.000050
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.80E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0755: real time      0.0756
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3518: real time      1.3537


--------------------------------------- Ionic step      183  -------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0767
    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      0.1196: real time      0.1200
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4284: real time      0.4289

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6954897E-06  (-0.7861050E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Broyden mixing:
  rms(total) = 0.76036E-04    rms(broyden)= 0.75991E-04
  rms(prec ) = 0.17915E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777751
  -Hartree energ DENC   =       -26.55938203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18640458
  PAW double counting   =        20.27197319      -20.31695813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14701624
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351468 eV

  energy without entropy =       -6.73351468  energy(sigma->0) =       -6.73351468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1668: real time      0.1669

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9724078E-06  (-0.4298236E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394107 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84777751
  -Hartree energ DENC   =       -26.55916884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18638947
  PAW double counting   =        20.27198593      -20.31697069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14721547
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351566 eV

  energy without entropy =       -6.73351566  energy(sigma->0) =       -6.73351566


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3360       2 -41.3364
 
 
 
 E-fermi :  -9.9971     XC(G=0):  -0.3930     alpha+bet : -0.0552

 val. band max:      -10.0736077359   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1783458042   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8952619317
 Fermi energy:        -9.9971226361

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0736      2.00000
      2      -0.1783      0.00000
      3       0.2019      0.00000
      4       0.9233      0.00000
      5       0.9325      0.00000
      6       1.3337      0.00000
      7       1.3488      0.00000
      8       1.3964      0.00000
      9       1.8605      0.00000
     10       2.2794      0.00000
     11       2.2830      0.00000
     12       2.6823      0.00000
     13       2.6993      0.00000
     14       2.7422      0.00000
     15       2.8365      0.00000
     16       2.8535      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.006   0.013   0.002
  0.003   0.006  -0.338   0.006   0.001
  0.007   0.013   0.006  -0.328   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.137  -0.289  -0.038
 -0.406   0.059   0.020   0.042   0.005
 -0.137   0.020   0.007   0.014   0.002
 -0.289   0.042   0.014   0.030   0.004
 -0.038   0.005   0.002   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1344: real time      0.1344
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1136
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1237: real time      0.1237
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.48824     0.51426    11.82176     0.88732     6.83475     1.87834
  Hartree     8.08581     8.48469     9.98691     0.11565     0.89075     0.24480
  E(xc)      -5.84394    -5.80651    -5.66554     0.01113     0.08571     0.02355
  Local     -15.10730   -17.40236   -26.04544    -0.67409    -5.19225    -1.42695
  n-local    -5.08628    -5.21892    -5.71819    -0.03939    -0.30360    -0.08344
  augment     0.25862     0.25004     0.21777    -0.00254    -0.01963    -0.00539
  Kinetic    20.12925    18.92979    14.41269    -0.35651    -2.74635    -0.75474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04235    -0.23928    -0.98030    -0.05844    -0.45061    -0.12383
  in kB      -0.06784    -0.38337    -1.57061    -0.09364    -0.72195    -0.19840
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.063      -0.320      -1.555      -0.076      -0.753      -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
 -----------------------------------------------------------------------------------------------
   -.227E+01 -.827E+01 -.175E+02   0.262E+01 0.952E+01 0.202E+02   -.516E+00 -.188E+01 -.397E+01   0.141E-04 0.511E-04 0.100E-03
   0.227E+01 0.827E+01 0.175E+02   -.262E+01 -.952E+01 -.202E+02   0.516E+00 0.188E+01 0.397E+01   0.279E-04 0.983E-04 0.234E-03
 -----------------------------------------------------------------------------------------------
   -.596E-04 -.206E-03 -.449E-03   0.000E+00 0.000E+00 0.000E+00   -.552E-05 -.166E-04 -.416E-04   0.420E-04 0.149E-03 0.334E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04663      5.16968      5.35921        -0.171920     -0.625453     -1.324448
      4.95337      4.83032      4.64079         0.171896      0.625380      1.324292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023     -0.000073     -0.000157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73351566 eV

  energy  without entropy=       -6.73351566  energy(sigma->0) =       -6.73351566
 d Force = 0.2329744E-05[-0.231E-03, 0.235E-03]  d Energy = 0.1005801E-05 0.132E-05
 d Force = 0.9266323E-05[ 0.356E-02,-0.354E-02]  d Ewald  = 0.9267788E-05-0.147E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1583


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733516  see above
  kinetic energy EKIN   =         0.026120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.10 K)
  nose potential ES     =        -0.001872
  nose kinetic   EPS    =         0.000053
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0005: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.987 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      0.0085
     LOOP+:  cpu time      1.3418: real time      1.3441


--------------------------------------- Ionic step      184  -------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0783
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0430: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1232: real time      0.1232
    MIXING:  cpu time      0.1229: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4342: real time      0.4343

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5600338E-05  (-0.8255474E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.14331E-03    rms(broyden)= 0.14328E-03
  rms(prec ) = 0.20352E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776842
  -Hartree energ DENC   =       -26.55864216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635386
  PAW double counting   =        20.27105506      -20.31603903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14770286
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352028 eV

  energy without entropy =       -6.73352028  energy(sigma->0) =       -6.73352028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0671: real time      0.0671
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1664: real time      0.1665

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3512132E-06  (-0.6606442E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84776842
  -Hartree energ DENC   =       -26.55858023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635468
  PAW double counting   =        20.27118491      -20.31616935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14776549
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352063 eV

  energy without entropy =       -6.73352063  energy(sigma->0) =       -6.73352063


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3362
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3872     alpha+bet : -0.0552

 val. band max:      -10.0738827445   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1717539703   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9021287743
 Fermi energy:        -9.9973459997

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0739      2.00000
      2      -0.1718      0.00000
      3       0.2066      0.00000
      4       0.9284      0.00000
      5       0.9305      0.00000
      6       1.3430      0.00000
      7       1.3587      0.00000
      8       1.3990      0.00000
      9       1.8725      0.00000
     10       2.2777      0.00000
     11       2.2851      0.00000
     12       2.6968      0.00000
     13       2.7061      0.00000
     14       2.7350      0.00000
     15       2.8440      0.00000
     16       2.8619      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.007   0.013   0.002
  0.003   0.007  -0.338   0.006   0.001
  0.007   0.013   0.006  -0.328   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.142  -0.286  -0.039
 -0.406   0.059   0.021   0.042   0.006
 -0.142   0.021   0.007   0.015   0.002
 -0.286   0.042   0.015   0.029   0.004
 -0.039   0.006   0.002   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1349: real time      0.1349
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1135: real time      0.1135
    FORHAR:  cpu time      0.0165: real time      0.0165
    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      -2.46819     0.78089    11.53506     0.96001     7.03941     1.93429
  Hartree     8.08854     8.52019     9.94890     0.12513     0.91743     0.25209
  E(xc)      -5.84364    -5.80314    -5.66907     0.01204     0.08827     0.02425
  Local     -15.12269   -17.60625   -25.82641    -0.72932    -5.34775    -1.46946
  n-local    -5.08720    -5.23073    -5.70556    -0.04263    -0.31269    -0.08592
  augment     0.25856     0.24930     0.21856    -0.00275    -0.02022    -0.00555
  Kinetic    20.12141    18.82344    14.52737    -0.38572    -2.82859    -0.77722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04346    -0.25655    -0.96140    -0.06325    -0.46413    -0.12752
  in kB      -0.06963    -0.41104    -1.54033    -0.10134    -0.74361    -0.20432
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.065      -0.349      -1.524      -0.084      -0.776      -0.213

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.236E+01 -.861E+01 -.173E+02   0.272E+01 0.991E+01 0.200E+02   -.536E+00 -.195E+01 -.393E+01   -.432E-04 -.154E-03 -.342E-03
   0.237E+01 0.861E+01 0.173E+02   -.272E+01 -.991E+01 -.200E+02   0.536E+00 0.195E+01 0.393E+01   -.379E-04 -.136E-03 -.302E-03
 -----------------------------------------------------------------------------------------------
   0.107E-03 0.394E-03 0.890E-03   0.000E+00 0.000E+00 0.000E+00   0.648E-05 0.260E-04 0.829E-04   -.812E-04 -.291E-03 -.644E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.04850      5.17651      5.35566        -0.178814     -0.650571     -1.311225
      4.95150      4.82349      4.64434         0.178846      0.650701      1.311554
 -----------------------------------------------------------------------------------
    total drift:                                0.000032      0.000129      0.000329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352063 eV

  energy  without entropy=       -6.73352063  energy(sigma->0) =       -6.73352063
 d Force = 0.2579744E-05[-0.229E-03, 0.234E-03]  d Energy = 0.4979144E-05-0.240E-05
 d Force = 0.9089077E-05[ 0.353E-02,-0.351E-02]  d Ewald  = 0.9090487E-05-0.141E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1585


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.025906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.63 K)
  nose potential ES     =        -0.001658
  nose kinetic   EPS    =         0.000055
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0784: real time      0.0784
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0087: real time      0.0088
     LOOP+:  cpu time      1.3503: real time      1.3520


--------------------------------------- Ionic step      185  -------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0770
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1158: real time      0.1159
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4257: real time      0.4258

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.6823761E-07  (-0.9346110E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.14658E-03    rms(broyden)= 0.14653E-03
  rms(prec ) = 0.18856E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775956
  -Hartree energ DENC   =       -26.55777148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633407
  PAW double counting   =        20.27109230      -20.31607887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14854222
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352021 eV

  energy without entropy =       -6.73352021  energy(sigma->0) =       -6.73352021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0568
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1742: real time      0.1743

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8169931E-06  (-0.9018880E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775956
  -Hartree energ DENC   =       -26.55775331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632877
  PAW double counting   =        20.27100854      -20.31599472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855631
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352103 eV

  energy without entropy =       -6.73352103  energy(sigma->0) =       -6.73352103


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3366       2 -41.3372
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4060     alpha+bet : -0.0552

 val. band max:      -10.0742781531   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1824508387   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8918273144
 Fermi energy:        -9.9978400684

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1825      0.00000
      3       0.2127      0.00000
      4       0.9191      0.00000
      5       0.9298      0.00000
      6       1.3362      0.00000
      7       1.3541      0.00000
      8       1.3648      0.00000
      9       1.8620      0.00000
     10       2.2096      0.00000
     11       2.2376      0.00000
     12       2.6888      0.00000
     13       2.6973      0.00000
     14       2.7228      0.00000
     15       2.8332      0.00000
     16       2.8448      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.003   0.007   0.001
 -4.033  -6.864   0.007   0.013   0.002
  0.003   0.007  -0.338   0.006   0.001
  0.007   0.013   0.006  -0.328   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.148  -0.284  -0.041
 -0.406   0.059   0.021   0.041   0.006
 -0.148   0.021   0.008   0.015   0.002
 -0.284   0.041   0.015   0.029   0.004
 -0.041   0.006   0.002   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1415: real time      0.1416
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1142: real time      0.1142
    FORHAR:  cpu time      0.0162: 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      -2.44765     1.05404    11.24136     1.03448     7.23226     1.98699
  Hartree     8.09136     8.55657     9.91001     0.13483     0.94257     0.25897
  E(xc)      -5.84335    -5.79970    -5.67270     0.01297     0.09069     0.02492
  Local     -15.13848   -17.81513   -25.60208    -0.78590    -5.49428    -1.50951
  n-local    -5.08815    -5.24282    -5.69262    -0.04593    -0.32125    -0.08826
  augment     0.25851     0.24853     0.21939    -0.00297    -0.02078    -0.00571
  Kinetic    20.11344    18.71456    14.64486    -0.41565    -2.90607    -0.79840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04456    -0.27421    -0.94204    -0.06817    -0.47686    -0.13101
  in kB      -0.07140    -0.43933    -1.50932    -0.10923    -0.76401    -0.20990
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.067      -0.379      -1.491      -0.093      -0.797      -0.219

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.245E+01 -.894E+01 -.172E+02   0.283E+01 0.103E+02 0.198E+02   -.557E+00 -.203E+01 -.389E+01   0.416E-04 0.150E-03 0.328E-03
   0.245E+01 0.893E+01 0.172E+02   -.283E+01 -.103E+02 -.198E+02   0.557E+00 0.203E+01 0.389E+01   0.436E-04 0.159E-03 0.326E-03
 -----------------------------------------------------------------------------------------------
   -.121E-03 -.431E-03 -.910E-03   0.000E+00 0.000E+00 0.000E+00   -.845E-05 -.304E-04 -.840E-04   0.853E-04 0.309E-03 0.654E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05034      5.18324      5.35198        -0.185679     -0.675621     -1.298086
      4.94966      4.81676      4.64802         0.185635      0.675468      1.297746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000044     -0.000152     -0.000340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352103 eV

  energy  without entropy=       -6.73352103  energy(sigma->0) =       -6.73352103
 d Force = 0.2320063E-05[-0.227E-03, 0.232E-03]  d Energy = 0.3975423E-06 0.192E-05
 d Force = 0.8860995E-05[ 0.350E-02,-0.348E-02]  d Ewald  = 0.8862339E-05-0.134E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1590: real time      0.1590


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733521  see above
  kinetic energy EKIN   =         0.025694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.16 K)
  nose potential ES     =        -0.001442
  nose kinetic   EPS    =         0.000054
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.79E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0753: real time      0.0753
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0091
     LOOP+:  cpu time      1.3545: real time      1.3561


--------------------------------------- Ionic step      186  -------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0768
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1171: real time      0.1173
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4269: real time      0.4272

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2435919E-04  (-0.1067091E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.11076E-03    rms(broyden)= 0.11066E-03
  rms(prec ) = 0.19437E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775097
  -Hartree energ DENC   =       -26.55663774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630342
  PAW double counting   =        20.27089239      -20.31587961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14961172
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349586 eV

  energy without entropy =       -6.73349586  energy(sigma->0) =       -6.73349586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0569
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1079: real time      0.1079
    MIXING:  cpu time      0.1230: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time      0.4050: real time      0.4051

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4797842E-05  (-0.9265680E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.61702E-04    rms(broyden)= 0.61696E-04
  rms(prec ) = 0.14090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0166
  2.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775097
  -Hartree energ DENC   =       -26.55677839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630486
  PAW double counting   =        20.27090015      -20.31588704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14947763
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350065 eV

  energy without entropy =       -6.73350065  energy(sigma->0) =       -6.73350065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    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      0.1165: real time      0.1165
    MIXING:  cpu time      0.1255: real time      0.1255
    --------------------------------------------
      LOOP:  cpu time      0.4079: real time      0.4081

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9041471E-05  (-0.1257296E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.26319E-04    rms(broyden)= 0.26317E-04
  rms(prec ) = 0.92632E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4613
  1.2743  1.6484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775097
  -Hartree energ DENC   =       -26.55711368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631555
  PAW double counting   =        20.27079974      -20.31578658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14916213
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73350970 eV

  energy without entropy =       -6.73350970  energy(sigma->0) =       -6.73350970


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0428: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1218: real time      0.1219
    MIXING:  cpu time      0.1246: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4124: real time      0.4126

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6664980E-05  (-0.5690016E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.15341E-04    rms(broyden)= 0.15341E-04
  rms(prec ) = 0.62621E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3985
  7.3202  1.1583  1.7170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775097
  -Hartree energ DENC   =       -26.55737951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632278
  PAW double counting   =        20.27061237      -20.31559910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14891030
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351636 eV

  energy without entropy =       -6.73351636  energy(sigma->0) =       -6.73351636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0568
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1178: real time      0.1179
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4089: real time      0.4090

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9669854E-05  (-0.2674491E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.48044E-05    rms(broyden)= 0.48036E-05
  rms(prec ) = 0.67908E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2040
  8.4514  0.9811  1.6918  1.6918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775097
  -Hartree energ DENC   =       -26.55792580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633732
  PAW double counting   =        20.27022951      -20.31521569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838877
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352603 eV

  energy without entropy =       -6.73352603  energy(sigma->0) =       -6.73352603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0560
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0427: real time      0.0427
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1654: real time      0.1655

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7916630E-07  (-0.6549428E-10)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84775097
  -Hartree energ DENC   =       -26.55790340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633356
  PAW double counting   =        20.27022326      -20.31520924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840769
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352611 eV

  energy without entropy =       -6.73352611  energy(sigma->0) =       -6.73352611


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3879     alpha+bet : -0.0552

 val. band max:      -10.0742038469   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1686203128   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9055835341
 Fermi energy:        -9.9976262720

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1686      0.00000
      3       0.2065      0.00000
      4       0.9328      0.00000
      5       0.9443      0.00000
      6       1.3533      0.00000
      7       1.3735      0.00000
      8       1.3870      0.00000
      9       1.8431      0.00000
     10       2.2698      0.00000
     11       2.2752      0.00000
     12       2.6823      0.00000
     13       2.7022      0.00000
     14       2.7503      0.00000
     15       2.8493      0.00000
     16       2.8685      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.007   0.013   0.002
  0.004   0.007  -0.337   0.007   0.001
  0.006   0.013   0.007  -0.329   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.153  -0.280  -0.042
 -0.406   0.059   0.022   0.041   0.006
 -0.153   0.022   0.008   0.015   0.002
 -0.280   0.041   0.015   0.028   0.004
 -0.042   0.006   0.002   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1427: real time      0.1427
    FORLOC:  cpu time      0.0107: real time      0.0107
    FORNL :  cpu time      0.0197: real time      0.0197
    STRESS:  cpu time      0.1139: real time      0.1139
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1258: real time      0.1264
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.42667     1.33319    10.94122     1.11056     7.41312     2.03640
  Hartree     8.09413     8.59364     9.87010     0.14475     0.96615     0.26541
  E(xc)      -5.84310    -5.79623    -5.67645     0.01393     0.09296     0.02554
  Local     -15.15450   -18.02849   -25.37262    -0.84370    -5.63168    -1.54705
  n-local    -5.08907    -5.25513    -5.67936    -0.04932    -0.32928    -0.09046
  augment     0.25846     0.24773     0.22023    -0.00319    -0.02130    -0.00585
  Kinetic    20.10500    18.60298    14.76473    -0.44622    -2.97878    -0.81826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04599    -0.29257    -0.92239    -0.07319    -0.48881    -0.13427
  in kB      -0.07369    -0.46874    -1.47783    -0.11727    -0.78316    -0.21513
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.069      -0.410      -1.459      -0.101      -0.817      -0.224

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.254E+01 -.926E+01 -.170E+02   0.293E+01 0.107E+02 0.195E+02   -.577E+00 -.210E+01 -.385E+01   0.128E-05 0.487E-05 0.107E-04
   0.254E+01 0.926E+01 0.170E+02   -.293E+01 -.107E+02 -.195E+02   0.577E+00 0.210E+01 0.385E+01   0.247E-05 0.933E-05 0.191E-04
 -----------------------------------------------------------------------------------------------
   -.503E-05 -.201E-04 -.382E-04   0.000E+00 0.000E+00 0.000E+00   -.315E-06 -.185E-05 -.362E-05   0.375E-05 0.142E-04 0.298E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05216      5.18987      5.34818        -0.192356     -0.700034     -1.283916
      4.94784      4.81013      4.65182         0.192355      0.700026      1.283903
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000008     -0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352611 eV

  energy  without entropy=       -6.73352611  energy(sigma->0) =       -6.73352611
 d Force = 0.1812823E-05[-0.226E-03, 0.230E-03]  d Energy = 0.5077133E-05-0.326E-05
 d Force = 0.8585160E-05[ 0.347E-02,-0.346E-02]  d Ewald  = 0.8586430E-05-0.127E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733526  see above
  kinetic energy EKIN   =         0.025485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.73 K)
  nose potential ES     =        -0.001229
  nose kinetic   EPS    =         0.000052
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.988
    WAVPRE:  cpu time      0.0747: real time      0.0748
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.9850: real time      2.9877


--------------------------------------- Ionic step      187  -------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0766
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0438: real time      0.0438
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1156
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      0.4231: real time      0.4232

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2046928E-05  (-0.1093343E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Broyden mixing:
  rms(total) = 0.50692E-04    rms(broyden)= 0.50607E-04
  rms(prec ) = 0.12016E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774271
  -Hartree energ DENC   =       -26.55871348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636121
  PAW double counting   =        20.26937383      -20.31435808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14761660
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352398 eV

  energy without entropy =       -6.73352398  energy(sigma->0) =       -6.73352398


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0500: real time      0.0500
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1722: real time      0.1723

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8903568E-06  (-0.6347111E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84774271
  -Hartree energ DENC   =       -26.55864696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636147
  PAW double counting   =        20.26943933      -20.31442410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14768375
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352487 eV

  energy without entropy =       -6.73352487  energy(sigma->0) =       -6.73352487


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3366
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3904     alpha+bet : -0.0552

 val. band max:      -10.0738418764   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1746297446   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8992121319
 Fermi energy:        -9.9973278317

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0738      2.00000
      2      -0.1746      0.00000
      3       0.2005      0.00000
      4       0.9269      0.00000
      5       0.9451      0.00000
      6       1.3424      0.00000
      7       1.3546      0.00000
      8       1.3974      0.00000
      9       1.8470      0.00000
     10       2.2805      0.00000
     11       2.2818      0.00000
     12       2.6690      0.00000
     13       2.7018      0.00000
     14       2.7581      0.00000
     15       2.8420      0.00000
     16       2.8581      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.007   0.013   0.002
  0.004   0.007  -0.337   0.007   0.001
  0.006   0.013   0.007  -0.329   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.158  -0.277  -0.043
 -0.406   0.059   0.023   0.040   0.006
 -0.158   0.023   0.009   0.016   0.002
 -0.277   0.040   0.016   0.028   0.004
 -0.043   0.006   0.002   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1333: real time      0.1333
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1135
    FORHAR:  cpu time      0.0161: real time      0.0161
    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      -2.40527     1.61785    10.63516     1.18815     7.58189     2.08250
  Hartree     8.09689     8.63137     9.82934     0.15486     0.98814     0.27141
  E(xc)      -5.84287    -5.79272    -5.68030     0.01490     0.09507     0.02611
  Local     -15.17078   -18.24598   -25.13853    -0.90263    -5.75987    -1.58206
  n-local    -5.08998    -5.26766    -5.66581    -0.05276    -0.33677    -0.09250
  augment     0.25840     0.24690     0.22110    -0.00342    -0.02178    -0.00598
  Kinetic    20.09626    18.48907    14.88684    -0.47739    -3.04661    -0.83678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04760    -0.31142    -0.90246    -0.07831    -0.49992    -0.13730
  in kB      -0.07627    -0.49894    -1.44590    -0.12546    -0.80096    -0.21998
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.072      -0.442      -1.426      -0.110      -0.835      -0.229

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.263E+01 -.958E+01 -.168E+02   0.303E+01 0.110E+02 0.193E+02   -.596E+00 -.217E+01 -.381E+01   0.144E-04 0.542E-04 0.784E-04
   0.263E+01 0.958E+01 0.168E+02   -.303E+01 -.110E+02 -.193E+02   0.596E+00 0.217E+01 0.381E+01   0.183E-04 0.626E-04 0.129E-03
 -----------------------------------------------------------------------------------------------
   -.441E-04 -.156E-03 -.285E-03   0.000E+00 0.000E+00 0.000E+00   -.429E-05 -.139E-04 -.286E-04   0.327E-04 0.117E-03 0.208E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05395      5.19641      5.34426        -0.198937     -0.724139     -1.269447
      4.94605      4.80359      4.65574         0.198921      0.724087      1.269342
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000053     -0.000106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352487 eV

  energy  without entropy=       -6.73352487  energy(sigma->0) =       -6.73352487
 d Force = 0.1444255E-05[-0.225E-03, 0.227E-03]  d Energy =-0.1235737E-05 0.268E-05
 d Force = 0.8264961E-05[ 0.344E-02,-0.343E-02]  d Ewald  = 0.8266153E-05-0.119E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1554: 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  =        -6.733525  see above
  kinetic energy EKIN   =         0.025283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.39 K)
  nose potential ES     =        -0.001022
  nose kinetic   EPS    =         0.000049
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709216 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0006: real time      0.0011
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.988
    WAVPRE:  cpu time      0.0787: real time      0.0787
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3390: real time      1.3410


--------------------------------------- Ionic step      188  -------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0760
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1185: real time      0.1186
    MIXING:  cpu time      0.1212: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time      0.4247: real time      0.4248

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3097186E-06  (-0.9763270E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394108 magnetization 

 Broyden mixing:
  rms(total) = 0.68242E-04    rms(broyden)= 0.68199E-04
  rms(prec ) = 0.17533E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773480
  -Hartree energ DENC   =       -26.55941122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18641220
  PAW double counting   =        20.26926322      -20.31424855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14696056
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352367 eV

  energy without entropy =       -6.73352367  energy(sigma->0) =       -6.73352367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0662: real time      0.0663
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1166: real time      0.1166
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      0.4031: real time      0.4032

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1125440E-05  (-0.3509442E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394109 magnetization 

 Broyden mixing:
  rms(total) = 0.44922E-04    rms(broyden)= 0.44920E-04
  rms(prec ) = 0.14572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1747
  2.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773480
  -Hartree energ DENC   =       -26.55918358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18639476
  PAW double counting   =        20.26925541      -20.31424042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14717220
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352480 eV

  energy without entropy =       -6.73352480  energy(sigma->0) =       -6.73352480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0583
    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      0.1154: real time      0.1154
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      0.4131: real time      0.4133

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2689699E-05  (-0.1332473E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394110 magnetization 

 Broyden mixing:
  rms(total) = 0.33679E-04    rms(broyden)= 0.33677E-04
  rms(prec ) = 0.91295E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6392
  1.6392  1.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773480
  -Hartree energ DENC   =       -26.55860052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635908
  PAW double counting   =        20.26948560      -20.31447031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14772258
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352749 eV

  energy without entropy =       -6.73352749  energy(sigma->0) =       -6.73352749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0430: real time      0.0430
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1172: real time      0.1172
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4053: real time      0.4055

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1158203E-05  (-0.7344848E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Broyden mixing:
  rms(total) = 0.13044E-04    rms(broyden)= 0.13044E-04
  rms(prec ) = 0.43554E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2774
  6.8856  0.9988  1.9477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773480
  -Hartree energ DENC   =       -26.55821872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634144
  PAW double counting   =        20.26976917      -20.31475431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14808746
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352865 eV

  energy without entropy =       -6.73352865  energy(sigma->0) =       -6.73352865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0561
    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      0.1644: real time      0.1645

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3631271E-07  (-0.7888005E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84773480
  -Hartree energ DENC   =       -26.55784308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632407
  PAW double counting   =        20.26999696      -20.31498240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844547
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352868 eV

  energy without entropy =       -6.73352868  energy(sigma->0) =       -6.73352868


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3861     alpha+bet : -0.0552

 val. band max:      -10.0742227332   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1673263660   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9068963672
 Fermi energy:        -9.9976319285

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1673      0.00000
      3       0.2098      0.00000
      4       0.9310      0.00000
      5       0.9340      0.00000
      6       1.3551      0.00000
      7       1.3718      0.00000
      8       1.3944      0.00000
      9       1.8757      0.00000
     10       2.2513      0.00000
     11       2.2762      0.00000
     12       2.6961      0.00000
     13       2.7094      0.00000
     14       2.7286      0.00000
     15       2.8496      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
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.008   0.013   0.002
  0.004   0.008  -0.337   0.007   0.001
  0.006   0.013   0.007  -0.329   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.163  -0.274  -0.045
 -0.406   0.059   0.024   0.040   0.007
 -0.163   0.024   0.010   0.016   0.003
 -0.274   0.040   0.016   0.027   0.004
 -0.045   0.007   0.003   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1358: real time      0.1359
    FORLOC:  cpu time      0.0114: real time      0.0114
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1242: real time      0.1242
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1250: real time      0.1250
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.38351     1.90756    10.32368     1.26709     7.73847     2.12524
  Hartree     8.09987     8.66995     9.78806     0.16515     1.00855     0.27699
  E(xc)      -5.84254    -5.78906    -5.68414     0.01589     0.09704     0.02665
  Local     -15.18750   -18.46752   -24.90058    -0.96262    -5.87883    -1.61454
  n-local    -5.09098    -5.28049    -5.65209    -0.05627    -0.34372    -0.09440
  augment     0.25835     0.24605     0.22198    -0.00365    -0.02223    -0.00611
  Kinetic    20.08777    18.37354    15.01144    -0.50912    -3.10950    -0.85395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04880    -0.33022    -0.88189    -0.08352    -0.51024    -0.14012
  in kB      -0.07819    -0.52906    -1.41295    -0.13382    -0.81749    -0.22450
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.074      -0.474      -1.391      -0.119      -0.852      -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
 -----------------------------------------------------------------------------------------------
   -.272E+01 -.989E+01 -.166E+02   0.313E+01 0.114E+02 0.191E+02   -.616E+00 -.224E+01 -.376E+01   -.186E-05 -.753E-05 -.852E-05
   0.272E+01 0.989E+01 0.166E+02   -.313E+01 -.114E+02 -.191E+02   0.616E+00 0.224E+01 0.376E+01   -.448E-05 -.175E-04 -.285E-04
 -----------------------------------------------------------------------------------------------
   0.726E-05 0.290E-04 0.458E-04   0.000E+00 0.000E+00 0.000E+00   0.774E-06 0.379E-05 0.512E-05   -.634E-05 -.250E-04 -.370E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05571      5.20284      5.34023        -0.205425     -0.747894     -1.254622
      4.94429      4.79716      4.65977         0.205426      0.747902      1.254636
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000008      0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352868 eV

  energy  without entropy=       -6.73352868  energy(sigma->0) =       -6.73352868
 d Force = 0.1246237E-05[-0.223E-03, 0.225E-03]  d Energy = 0.3809579E-05-0.256E-05
 d Force = 0.7903787E-05[ 0.342E-02,-0.340E-02]  d Ewald  = 0.7904893E-05-0.111E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733529  see above
  kinetic energy EKIN   =         0.025091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.17 K)
  nose potential ES     =        -0.000824
  nose kinetic   EPS    =         0.000043
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.78E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.989
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0088
     LOOP+:  cpu time      2.5746: real time      2.5766


--------------------------------------- Ionic step      189  -------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0763
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1238: real time      0.1238
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4313: real time      0.4314

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4077541E-04  (-0.9707179E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.71358E-04    rms(broyden)= 0.71335E-04
  rms(prec ) = 0.18928E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772730
  -Hartree energ DENC   =       -26.55628919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18628984
  PAW double counting   =        20.27127757      -20.31626435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14991547
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73348787 eV

  energy without entropy =       -6.73348787  energy(sigma->0) =       -6.73348787


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0669
    SETDIJ:  cpu time      0.0657: real time      0.0657
     EDDAV:  cpu time      0.0498: real time      0.0499
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1148: real time      0.1148
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4207: real time      0.4208

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6800697E-05  (-0.6587356E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394119 magnetization 

 Broyden mixing:
  rms(total) = 0.48989E-04    rms(broyden)= 0.48988E-04
  rms(prec ) = 0.15879E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2914
  2.2914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772730
  -Hartree energ DENC   =       -26.55650976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18629828
  PAW double counting   =        20.27125529      -20.31624208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14971013
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73349467 eV

  energy without entropy =       -6.73349467  energy(sigma->0) =       -6.73349467


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0557
    SETDIJ:  cpu time      0.0666: real time      0.0667
     EDDAV:  cpu time      0.0443: real time      0.0443
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1210: real time      0.1210
    MIXING:  cpu time      0.1234: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time      0.4110: real time      0.4111

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2047077E-04  (-0.3660783E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.39679E-04    rms(broyden)= 0.39678E-04
  rms(prec ) = 0.94721E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  1.2364  1.8661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772730
  -Hartree energ DENC   =       -26.55724902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632752
  PAW double counting   =        20.27092968      -20.31591698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14902006
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73351514 eV

  energy without entropy =       -6.73351514  energy(sigma->0) =       -6.73351514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0571
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1130: real time      0.1130
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      0.4048: real time      0.4049

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6676720E-05  (-0.6520544E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.14149E-04    rms(broyden)= 0.14149E-04
  rms(prec ) = 0.55877E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5318
  7.5757  1.1428  1.8770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772730
  -Hartree energ DENC   =       -26.55745704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632681
  PAW double counting   =        20.27066834      -20.31565512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14881853
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352182 eV

  energy without entropy =       -6.73352182  energy(sigma->0) =       -6.73352182


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0562
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0432: real time      0.0432
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1139: real time      0.1139
    MIXING:  cpu time      0.1262: real time      0.1262
    --------------------------------------------
      LOOP:  cpu time      0.4061: real time      0.4062

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7601616E-05  (-0.2032315E-07)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.48097E-05    rms(broyden)= 0.48091E-05
  rms(prec ) = 0.10564E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1714
  8.0625  0.9774  1.8228  1.8228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772730
  -Hartree energ DENC   =       -26.55790482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633763
  PAW double counting   =        20.27030283      -20.31528906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14838972
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352942 eV

  energy without entropy =       -6.73352942  energy(sigma->0) =       -6.73352942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0564
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1658: real time      0.1658

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4164094E-06  (-0.1958540E-09)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772730
  -Hartree energ DENC   =       -26.55788691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633362
  PAW double counting   =        20.27034222      -20.31532823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840425
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73352984 eV

  energy without entropy =       -6.73352984  energy(sigma->0) =       -6.73352984


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3368
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3915     alpha+bet : -0.0552

 val. band max:      -10.0742021269   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1712835642   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9029185626
 Fermi energy:        -9.9976553877

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1713      0.00000
      3       0.2050      0.00000
      4       0.9324      0.00000
      5       0.9487      0.00000
      6       1.3522      0.00000
      7       1.3695      0.00000
      8       1.3794      0.00000
      9       1.8300      0.00000
     10       2.2626      0.00000
     11       2.2728      0.00000
     12       2.6739      0.00000
     13       2.7015      0.00000
     14       2.7564      0.00000
     15       2.8459      0.00000
     16       2.8633      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.008   0.013   0.002
  0.004   0.008  -0.337   0.007   0.001
  0.006   0.013   0.007  -0.330   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.168  -0.271  -0.046
 -0.406   0.059   0.025   0.039   0.007
 -0.168   0.025   0.010   0.016   0.003
 -0.271   0.039   0.016   0.026   0.004
 -0.046   0.007   0.003   0.004   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1488: real time      0.1489
    FORLOC:  cpu time      0.0104: real time      0.0104
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0165: real time      0.0166
    MIXING:  cpu time      0.1241: real time      0.1242
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.36140     2.20187    10.00726     1.34728     7.88277     2.16462
  Hartree     8.10281     8.70905     9.74602     0.17560     1.02736     0.28212
  E(xc)      -5.84228    -5.78540    -5.68809     0.01689     0.09885     0.02714
  Local     -15.20440   -18.69247   -24.65871    -1.02354    -5.98847    -1.64446
  n-local    -5.09196    -5.29348    -5.63811    -0.05984    -0.35013    -0.09615
  augment     0.25829     0.24519     0.22288    -0.00388    -0.02265    -0.00622
  Kinetic    20.07893    18.25596    15.13784    -0.54134    -3.16750    -0.86978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05026    -0.34953    -0.86116    -0.08881    -0.51977    -0.14272
  in kB      -0.08053    -0.56001    -1.37974    -0.14229    -0.83276    -0.22867
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.077      -0.507      -1.357      -0.128      -0.868      -0.238

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.280E+01 -.102E+02 -.164E+02   0.322E+01 0.117E+02 0.189E+02   -.635E+00 -.231E+01 -.372E+01   -.320E-05 -.116E-04 -.201E-04
   0.280E+01 0.102E+02 0.164E+02   -.322E+01 -.117E+02 -.189E+02   0.635E+00 0.231E+01 0.372E+01   -.274E-05 -.984E-05 -.155E-04
 -----------------------------------------------------------------------------------------------
   0.731E-05 0.275E-04 0.455E-04   0.000E+00 0.000E+00 0.000E+00   0.620E-06 0.256E-05 0.427E-05   -.595E-05 -.214E-04 -.356E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05744      5.20917      5.33608        -0.211819     -0.771234     -1.239339
      4.94256      4.79083      4.66392         0.211821      0.771242      1.239353
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000009      0.000014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73352984 eV

  energy  without entropy=       -6.73352984  energy(sigma->0) =       -6.73352984
 d Force = 0.1372769E-05[-0.221E-03, 0.224E-03]  d Energy = 0.1154491E-05 0.218E-06
 d Force = 0.7505068E-05[ 0.339E-02,-0.338E-02]  d Ewald  = 0.7506088E-05-0.102E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1558


--------------------------------------------------------------------------------------------------------


           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  =        -6.733530  see above
  kinetic energy EKIN   =         0.024914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.11 K)
  nose potential ES     =        -0.000639
  nose kinetic   EPS    =         0.000037
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.989
    WAVPRE:  cpu time      0.0759: real time      0.0759
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0093: real time      0.0094
     LOOP+:  cpu time      3.0011: real time      3.0032


--------------------------------------- Ionic step      190  -------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0757
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0437: real time      0.0437
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1152: real time      0.1152
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4248: real time      0.4249

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9451524E-06  (-0.1028134E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.25407E-04    rms(broyden)= 0.25334E-04
  rms(prec ) = 0.64414E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772023
  -Hartree energ DENC   =       -26.55828692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634170
  PAW double counting   =        20.27074519      -20.31572999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14800701
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353037 eV

  energy without entropy =       -6.73353037  energy(sigma->0) =       -6.73353037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1721: real time      0.1721

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4219593E-06  (-0.2880736E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84772023
  -Hartree energ DENC   =       -26.55826968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634458
  PAW double counting   =        20.27079794      -20.31578314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14802715
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353079 eV

  energy without entropy =       -6.73353079  energy(sigma->0) =       -6.73353079


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3366
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3857     alpha+bet : -0.0552

 val. band max:      -10.0740135759   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1692696680   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9047439079
 Fermi energy:        -9.9974558182

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1693      0.00000
      3       0.2021      0.00000
      4       0.9311      0.00000
      5       0.9491      0.00000
      6       1.3509      0.00000
      7       1.3632      0.00000
      8       1.3991      0.00000
      9       1.8484      0.00000
     10       2.2812      0.00000
     11       2.2832      0.00000
     12       2.6729      0.00000
     13       2.7053      0.00000
     14       2.7610      0.00000
     15       2.8489      0.00000
     16       2.8653      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.008   0.012   0.002
  0.004   0.008  -0.336   0.007   0.001
  0.006   0.012   0.007  -0.330   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.173  -0.267  -0.048
 -0.406   0.059   0.025   0.039   0.007
 -0.173   0.025   0.011   0.017   0.003
 -0.267   0.039   0.017   0.026   0.005
 -0.048   0.007   0.003   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1334: real time      0.1335
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1128: real time      0.1128
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1233: real time      0.1233
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.33898     2.50036     9.68634     1.42861     8.01477     2.20062
  Hartree     8.10574     8.74865     9.70333     0.18620     1.04456     0.28681
  E(xc)      -5.84202    -5.78170    -5.69211     0.01791     0.10050     0.02759
  Local     -15.22149   -18.92058   -24.41333    -1.08532    -6.08872    -1.67180
  n-local    -5.09294    -5.30663    -5.62392    -0.06345    -0.35599    -0.09775
  augment     0.25823     0.24434     0.22380    -0.00410    -0.02303    -0.00633
  Kinetic    20.06986    18.13662    15.26596    -0.57401    -3.22054    -0.88424
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05185    -0.36919    -0.84018    -0.09417    -0.52846    -0.14509
  in kB      -0.08307    -0.59150    -1.34612    -0.15087    -0.84668    -0.23246
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.079      -0.540      -1.322      -0.137      -0.882      -0.242

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.288E+01 -.105E+02 -.162E+02   0.332E+01 0.121E+02 0.186E+02   -.654E+00 -.238E+01 -.367E+01   -.776E-05 -.270E-04 -.515E-04
   0.288E+01 0.105E+02 0.162E+02   -.332E+01 -.121E+02 -.186E+02   0.654E+00 0.238E+01 0.367E+01   -.756E-05 -.296E-04 -.366E-04
 -----------------------------------------------------------------------------------------------
   0.214E-04 0.794E-04 0.114E-03   0.000E+00 0.000E+00 0.000E+00   0.218E-05 0.828E-05 0.104E-04   -.153E-04 -.566E-04 -.881E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.05914      5.21540      5.33182        -0.218111     -0.794142     -1.223594
      4.94086      4.78460      4.66818         0.218120      0.794173      1.223631
 -----------------------------------------------------------------------------------
    total drift:                                0.000008      0.000031      0.000036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353079 eV

  energy  without entropy=       -6.73353079  energy(sigma->0) =       -6.73353079
 d Force = 0.1746323E-05[-0.219E-03, 0.222E-03]  d Energy = 0.9507023E-06 0.796E-06
 d Force = 0.7072105E-05[ 0.337E-02,-0.335E-02]  d Ewald  = 0.7063203E-05 0.890E-08
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1573


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733531  see above
  kinetic energy EKIN   =         0.024752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.24 K)
  nose potential ES     =        -0.000469
  nose kinetic   EPS    =         0.000031
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.990
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3450: real time      1.3466


--------------------------------------- Ionic step      191  -------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0762
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1205: real time      0.1205
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      0.4301: real time      0.4302

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1413439E-05  (-0.1027102E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Broyden mixing:
  rms(total) = 0.30011E-04    rms(broyden)= 0.29930E-04
  rms(prec ) = 0.94922E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771362
  -Hartree energ DENC   =       -26.55883608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18639030
  PAW double counting   =        20.27169546      -20.31668177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14749974
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353178 eV

  energy without entropy =       -6.73353178  energy(sigma->0) =       -6.73353178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1730: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5192461E-06  (-0.1797485E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84771362
  -Hartree energ DENC   =       -26.55867220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18637535
  PAW double counting   =        20.27167818      -20.31666402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14764966
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353230 eV

  energy without entropy =       -6.73353230  energy(sigma->0) =       -6.73353230


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3364       2 -41.3365
 
 
 
 E-fermi :  -9.9973     XC(G=0):  -0.3879     alpha+bet : -0.0552

 val. band max:      -10.0738248321   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1722284162   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9015964159
 Fermi energy:        -9.9973019500

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0738      2.00000
      2      -0.1722      0.00000
      3       0.2020      0.00000
      4       0.9285      0.00000
      5       0.9438      0.00000
      6       1.3465      0.00000
      7       1.3564      0.00000
      8       1.3980      0.00000
      9       1.8560      0.00000
     10       2.2795      0.00000
     11       2.2835      0.00000
     12       2.6775      0.00000
     13       2.7050      0.00000
     14       2.7538      0.00000
     15       2.8454      0.00000
     16       2.8596      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.008   0.012   0.002
  0.004   0.008  -0.336   0.007   0.001
  0.006   0.012   0.007  -0.330   0.002
  0.001   0.002   0.001   0.002  -0.341
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.178  -0.264  -0.049
 -0.406   0.059   0.026   0.038   0.007
 -0.178   0.026   0.011   0.017   0.003
 -0.264   0.038   0.017   0.025   0.005
 -0.049   0.007   0.003   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1465: real time      0.1466
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1121: real time      0.1121
    FORHAR:  cpu time      0.0165: real time      0.0165
    MIXING:  cpu time      0.1234: real time      0.1234
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.31628     2.80265     9.36134     1.51095     8.13441     2.23324
  Hartree     8.10871     8.78877     9.66010     0.19693     1.06014     0.29106
  E(xc)      -5.84177    -5.77796    -5.69620     0.01895     0.10201     0.02800
  Local     -15.23880   -19.15158   -24.16484    -1.14788    -6.17959    -1.69657
  n-local    -5.09392    -5.31996    -5.60954    -0.06711    -0.36130    -0.09920
  augment     0.25816     0.24348     0.22475    -0.00434    -0.02337    -0.00642
  Kinetic    20.06067    18.01574    15.39569    -0.60710    -3.26859    -0.89734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05350    -0.38912    -0.81895    -0.09959    -0.53629    -0.14722
  in kB      -0.08572    -0.62345    -1.31210    -0.15956    -0.85924    -0.23588
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.082      -0.573      -1.287      -0.146      -0.895      -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
 -----------------------------------------------------------------------------------------------
   -.297E+01 -.108E+02 -.160E+02   0.341E+01 0.124E+02 0.184E+02   -.672E+00 -.245E+01 -.362E+01   0.152E-05 0.817E-05 -.546E-05
   0.297E+01 0.108E+02 0.160E+02   -.341E+01 -.124E+02 -.184E+02   0.672E+00 0.245E+01 0.362E+01   0.176E-04 0.628E-04 0.994E-04
 -----------------------------------------------------------------------------------------------
   -.253E-04 -.897E-04 -.124E-03   0.000E+00 0.000E+00 0.000E+00   -.274E-05 -.940E-05 -.117E-04   0.192E-04 0.709E-04 0.940E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06082      5.22154      5.32745        -0.224316     -0.816716     -1.207433
      4.93918      4.77846      4.67255         0.224307      0.816687      1.207390
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009     -0.000028     -0.000042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353230 eV

  energy  without entropy=       -6.73353230  energy(sigma->0) =       -6.73353230
 d Force = 0.2041344E-05[-0.217E-03, 0.221E-03]  d Energy = 0.1510726E-05 0.531E-06
 d Force = 0.6608141E-05[ 0.335E-02,-0.333E-02]  d Ewald  = 0.6608968E-05-0.827E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1579: real time      0.1579


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733532  see above
  kinetic energy EKIN   =         0.024609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.58 K)
  nose potential ES     =        -0.000318
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.991
    WAVPRE:  cpu time      0.0752: real time      0.0752
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0088: real time      0.0089
     LOOP+:  cpu time      1.3618: real time      1.3634


--------------------------------------- Ionic step      192  -------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0756
    SETDIJ:  cpu time      0.0676: real time      0.0676
     EDDAV:  cpu time      0.0434: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1206: real time      0.1207
    MIXING:  cpu time      0.1231: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      0.4304: real time      0.4306

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3182463E-05  (-0.9962310E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.81929E-04    rms(broyden)= 0.81903E-04
  rms(prec ) = 0.10742E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770751
  -Hartree energ DENC   =       -26.55763545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18627874
  PAW double counting   =        20.27290966      -20.31789186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14858999
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353496 eV

  energy without entropy =       -6.73353496  energy(sigma->0) =       -6.73353496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0556
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0432: real time      0.0434
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1649: real time      0.1652

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2313539E-06  (-0.2062730E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770751
  -Hartree energ DENC   =       -26.55778485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630243
  PAW double counting   =        20.27313480      -20.31811852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14846299
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353519 eV

  energy without entropy =       -6.73353519  energy(sigma->0) =       -6.73353519


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3371       2 -41.3367
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3845     alpha+bet : -0.0552

 val. band max:      -10.0742314946   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1668152968   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9074161979
 Fermi energy:        -9.9976420419

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1668      0.00000
      3       0.2105      0.00000
      4       0.9279      0.00000
      5       0.9340      0.00000
      6       1.3572      0.00000
      7       1.3675      0.00000
      8       1.3989      0.00000
      9       1.8813      0.00000
     10       2.2573      0.00000
     11       2.2816      0.00000
     12       2.6955      0.00000
     13       2.7148      0.00000
     14       2.7254      0.00000
     15       2.8525      0.00000
     16       2.8705      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.009   0.012   0.002
  0.004   0.009  -0.336   0.007   0.001
  0.006   0.012   0.007  -0.330   0.002
  0.001   0.002   0.001   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.183  -0.260  -0.050
 -0.406   0.059   0.027   0.038   0.007
 -0.183   0.027   0.012   0.017   0.003
 -0.260   0.038   0.017   0.024   0.005
 -0.050   0.007   0.003   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1336: real time      0.1336
    FORLOC:  cpu time      0.0093: real time      0.0093
    FORNL :  cpu time      0.0194: real time      0.0194
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.29334     3.10837     9.03268     1.59422     8.24167     2.26245
  Hartree     8.11186     8.82949     9.61656     0.20779     1.07413     0.29487
  E(xc)      -5.84139    -5.77406    -5.70020     0.01999     0.10335     0.02837
  Local     -15.25643   -19.38538   -23.91379    -1.21114    -6.26112    -1.71878
  n-local    -5.09499    -5.33350    -5.59508    -0.07081    -0.36607    -0.10049
  augment     0.25809     0.24261     0.22571    -0.00458    -0.02368    -0.00650
  Kinetic    20.05179    17.89389    15.52721    -0.64056    -3.31169    -0.90908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05466    -0.40885    -0.79716    -0.10510    -0.54341    -0.14916
  in kB      -0.08758    -0.65505    -1.27720    -0.16839    -0.87064    -0.23898
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.084      -0.607      -1.251      -0.155      -0.907      -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
 -----------------------------------------------------------------------------------------------
   -.305E+01 -.111E+02 -.157E+02   0.351E+01 0.128E+02 0.181E+02   -.691E+00 -.252E+01 -.357E+01   -.219E-04 -.792E-04 -.110E-03
   0.305E+01 0.111E+02 0.157E+02   -.351E+01 -.128E+02 -.181E+02   0.691E+00 0.252E+01 0.357E+01   -.411E-04 -.151E-03 -.214E-03
 -----------------------------------------------------------------------------------------------
   0.790E-04 0.293E-03 0.450E-03   0.000E+00 0.000E+00 0.000E+00   0.595E-05 0.229E-04 0.434E-04   -.630E-04 -.230E-03 -.325E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06247      5.22757      5.32297        -0.230430     -0.838998     -1.190920
      4.93753      4.77243      4.67703         0.230452      0.839083      1.191088
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000085      0.000169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353519 eV

  energy  without entropy=       -6.73353519  energy(sigma->0) =       -6.73353519
 d Force = 0.1942965E-05[-0.216E-03, 0.220E-03]  d Energy = 0.2894571E-05-0.952E-06
 d Force = 0.6116200E-05[ 0.333E-02,-0.332E-02]  d Ewald  = 0.6116926E-05-0.726E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1567


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733535  see above
  kinetic energy EKIN   =         0.024487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.15 K)
  nose potential ES     =        -0.000186
  nose kinetic   EPS    =         0.000017
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.993
    WAVPRE:  cpu time      0.0754: real time      0.0754
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0096: real time      0.0097
     LOOP+:  cpu time      1.3418: real time      1.3437


--------------------------------------- Ionic step      193  -------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0771
    SETDIJ:  cpu time      0.0669: real time      0.0669
     EDDAV:  cpu time      0.0430: real time      0.0433
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1228: real time      0.1228
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      0.4318: real time      0.4322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4873779E-05  (-0.1015887E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.90156E-04    rms(broyden)= 0.90119E-04
  rms(prec ) = 0.12281E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770191
  -Hartree energ DENC   =       -26.55784655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636898
  PAW double counting   =        20.27556692      -20.32055618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14845160
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353009 eV

  energy without entropy =       -6.73353009  energy(sigma->0) =       -6.73353009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0556
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0504: real time      0.0504
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1165: real time      0.1165
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.4135: real time      0.4136

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1384930E-05  (-0.3997073E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.49596E-04    rms(broyden)= 0.49594E-04
  rms(prec ) = 0.72711E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1562
  2.1562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770191
  -Hartree energ DENC   =       -26.55775129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634986
  PAW double counting   =        20.27527999      -20.32026783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14853053
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353147 eV

  energy without entropy =       -6.73353147  energy(sigma->0) =       -6.73353147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0569
    SETDIJ:  cpu time      0.0672: real time      0.0672
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1189: real time      0.1189
    MIXING:  cpu time      0.1238: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4099: real time      0.4101

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2313531E-05  (-0.4481684E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.12723E-04    rms(broyden)= 0.12719E-04
  rms(prec ) = 0.31642E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4286
  1.1514  1.7057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770191
  -Hartree energ DENC   =       -26.55765293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632560
  PAW double counting   =        20.27489374      -20.31987989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14860864
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353379 eV

  energy without entropy =       -6.73353379  energy(sigma->0) =       -6.73353379


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    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      0.1726: real time      0.1727

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6706833E-06  (-0.4028067E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84770191
  -Hartree energ DENC   =       -26.55771150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633072
  PAW double counting   =        20.27494812      -20.31993452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14855561
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353446 eV

  energy without entropy =       -6.73353446  energy(sigma->0) =       -6.73353446


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4105     alpha+bet : -0.0552

 val. band max:      -10.0742778058   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1853899642   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8888878416
 Fermi energy:        -9.9978572963

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1854      0.00000
      3       0.2110      0.00000
      4       0.9239      0.00000
      5       0.9290      0.00000
      6       1.3252      0.00000
      7       1.3518      0.00000
      8       1.3645      0.00000
      9       1.8477      0.00000
     10       2.2052      0.00000
     11       2.2291      0.00000
     12       2.6875      0.00000
     13       2.7017      0.00000
     14       2.7121      0.00000
     15       2.8278      0.00000
     16       2.8419      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.009   0.012   0.002
  0.004   0.009  -0.335   0.007   0.002
  0.006   0.012   0.007  -0.331   0.002
  0.001   0.002   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.188  -0.256  -0.052
 -0.406   0.059   0.027   0.037   0.008
 -0.188   0.027   0.013   0.017   0.003
 -0.256   0.037   0.017   0.024   0.005
 -0.052   0.008   0.003   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1419: real time      0.1419
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1130: real time      0.1130
    FORHAR:  cpu time      0.0161: real time      0.0162
    MIXING:  cpu time      0.1239: real time      0.1239
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.27017     3.41715     8.70072     1.67831     8.33654     2.28825
  Hartree     8.11495     8.87053     9.57247     0.21875     1.08650     0.29823
  E(xc)      -5.84114    -5.77024    -5.70438     0.02104     0.10454     0.02869
  Local     -15.27416   -19.62142   -23.66005    -1.27503    -6.33318    -1.73838
  n-local    -5.09602    -5.34713    -5.58041    -0.07455    -0.37028    -0.10164
  augment     0.25803     0.24174     0.22668    -0.00482    -0.02395    -0.00657
  Kinetic    20.04253    17.77053    15.65982    -0.67435    -3.34981    -0.91945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05623    -0.42911    -0.77540    -0.11064    -0.54964    -0.15086
  in kB      -0.09009    -0.68751    -1.24233    -0.17727    -0.88062    -0.24170
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.087      -0.641      -1.214      -0.164      -0.917      -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
 -----------------------------------------------------------------------------------------------
   -.313E+01 -.114E+02 -.155E+02   0.360E+01 0.131E+02 0.179E+02   -.709E+00 -.258E+01 -.352E+01   0.140E-05 0.444E-05 0.107E-04
   0.313E+01 0.114E+02 0.155E+02   -.360E+01 -.131E+02 -.179E+02   0.709E+00 0.258E+01 0.352E+01   0.245E-05 0.970E-05 0.123E-04
 -----------------------------------------------------------------------------------------------
   -.365E-05 -.118E-04 -.196E-04   0.000E+00 0.000E+00 0.000E+00   -.485E-06 -.140E-05 -.283E-05   0.386E-05 0.141E-04 0.230E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06409      5.23351      5.31838        -0.236429     -0.860927     -1.174035
      4.93591      4.76649      4.68162         0.236428      0.860927      1.174035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353446 eV

  energy  without entropy=       -6.73353446  energy(sigma->0) =       -6.73353446
 d Force = 0.1642505E-05[-0.216E-03, 0.219E-03]  d Energy =-0.7359885E-06 0.238E-05
 d Force = 0.5599081E-05[ 0.331E-02,-0.330E-02]  d Ewald  = 0.5599706E-05-0.625E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1586: real time      0.1586


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733534  see above
  kinetic energy EKIN   =         0.024385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.98 K)
  nose potential ES     =        -0.000078
  nose kinetic   EPS    =         0.000011
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 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      0.0767: real time      0.0767
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      2.1848: real time      2.1870


--------------------------------------- Ionic step      194  -------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0789
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1201: real time      0.1201
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      0.4318: real time      0.4319

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7515346E-06  (-0.1012089E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394118 magnetization 

 Broyden mixing:
  rms(total) = 0.41612E-04    rms(broyden)= 0.41561E-04
  rms(prec ) = 0.62527E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769685
  -Hartree energ DENC   =       -26.55755899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18630147
  PAW double counting   =        20.27579636      -20.32078044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14867471
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353304 eV

  energy without entropy =       -6.73353304  energy(sigma->0) =       -6.73353304


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0668: real time      0.0668
     EDDAV:  cpu time      0.0501: real time      0.0501
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1220: real time      0.1221
    MIXING:  cpu time      0.1242: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time      0.4195: real time      0.4196

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1270347E-05  (-0.2856499E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.24311E-04    rms(broyden)= 0.24307E-04
  rms(prec ) = 0.41329E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2155
  2.2155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769685
  -Hartree energ DENC   =       -26.55767908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631661
  PAW double counting   =        20.27606898      -20.32105401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14857008
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353431 eV

  energy without entropy =       -6.73353431  energy(sigma->0) =       -6.73353431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0666: real time      0.0666
     EDDAV:  cpu time      0.0425: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1192: real time      0.1192
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      0.4091: real time      0.4093

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2177780E-05  (-0.1878405E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.81428E-05    rms(broyden)= 0.81419E-05
  rms(prec ) = 0.20108E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4678
  1.0046  1.9309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769685
  -Hartree energ DENC   =       -26.55783258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633437
  PAW double counting   =        20.27637087      -20.32135705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14843537
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353648 eV

  energy without entropy =       -6.73353648  energy(sigma->0) =       -6.73353648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0555
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0505: real time      0.0505
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1731: real time      0.1731

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5117658E-06  (-0.1288711E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769685
  -Hartree energ DENC   =       -26.55782323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633164
  PAW double counting   =        20.27630995      -20.32129596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844267
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353700 eV

  energy without entropy =       -6.73353700  energy(sigma->0) =       -6.73353700


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3369
 
 
 
 E-fermi :  -9.9977     XC(G=0):  -0.3982     alpha+bet : -0.0552

 val. band max:      -10.0742213330   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1764109497   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8978103833
 Fermi energy:        -9.9977291232

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1764      0.00000
      3       0.2025      0.00000
      4       0.9314      0.00000
      5       0.9554      0.00000
      6       1.3478      0.00000
      7       1.3598      0.00000
      8       1.3714      0.00000
      9       1.8085      0.00000
     10       2.2491      0.00000
     11       2.2667      0.00000
     12       2.6602      0.00000
     13       2.7002      0.00000
     14       2.7641      0.00000
     15       2.8405      0.00000
     16       2.8540      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.004   0.006   0.001
 -4.033  -6.864   0.009   0.012   0.002
  0.004   0.009  -0.335   0.008   0.002
  0.006   0.012   0.008  -0.331   0.002
  0.001   0.002   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.193  -0.253  -0.053
 -0.406   0.059   0.028   0.037   0.008
 -0.193   0.028   0.013   0.017   0.004
 -0.253   0.037   0.017   0.023   0.005
 -0.053   0.008   0.004   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1388: real time      0.1388
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1134: real time      0.1135
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1229: real time      0.1229
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.24680     3.72866     8.36583     1.76313     8.41898     2.31065
  Hartree     8.11804     8.91190     9.52797     0.22980     1.09725     0.30116
  E(xc)      -5.84085    -5.76636    -5.70855     0.02211     0.10557     0.02897
  Local     -15.29201   -19.85951   -23.40405    -1.33946    -6.39582    -1.75540
  n-local    -5.09705    -5.36088    -5.56562    -0.07831    -0.37394    -0.10263
  augment     0.25797     0.24088     0.22767    -0.00506    -0.02419    -0.00664
  Kinetic    20.03316    17.64606    15.79358    -0.70843    -3.38297    -0.92845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05779    -0.44952    -0.75343    -0.11623    -0.55511    -0.15234
  in kB      -0.09260    -0.72020    -1.20713    -0.18622    -0.88939    -0.24408
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.089      -0.675      -1.178      -0.174      -0.926      -0.254

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.320E+01 -.117E+02 -.153E+02   0.369E+01 0.134E+02 0.176E+02   -.726E+00 -.265E+01 -.347E+01   0.210E-05 0.793E-05 0.980E-05
   0.320E+01 0.117E+02 0.153E+02   -.369E+01 -.134E+02 -.176E+02   0.726E+00 0.265E+01 0.347E+01   -.179E-06 0.226E-06 -.102E-05
 -----------------------------------------------------------------------------------------------
   -.338E-05 -.132E-04 -.151E-04   0.000E+00 0.000E+00 0.000E+00   -.370E-06 -.149E-05 -.131E-05   0.193E-05 0.816E-05 0.877E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06569      5.23935      5.31368        -0.242313     -0.882462     -1.156670
      4.93431      4.76065      4.68632         0.242311      0.882456      1.156662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000007     -0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353700 eV

  energy  without entropy=       -6.73353700  energy(sigma->0) =       -6.73353700
 d Force = 0.1224206E-05[-0.215E-03, 0.218E-03]  d Energy = 0.2537675E-05-0.131E-05
 d Force = 0.5059564E-05[ 0.330E-02,-0.329E-02]  d Ewald  = 0.5060086E-05-0.522E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1574: real time      0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733537  see above
  kinetic energy EKIN   =         0.024307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.07 K)
  nose potential ES     =         0.000007
  nose kinetic   EPS    =         0.000006
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709217 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0007: real time      0.0012
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.995
    WAVPRE:  cpu time      0.0768: real time      0.0768
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0087: real time      0.0087
     LOOP+:  cpu time      2.1879: real time      2.1906


--------------------------------------- Ionic step      195  -------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0754
    SETDIJ:  cpu time      0.0662: real time      0.0662
     EDDAV:  cpu time      0.0436: real time      0.0436
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1110: real time      0.1110
    MIXING:  cpu time      0.1244: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time      0.4206: real time      0.4207

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2101485E-05  (-0.1131901E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Broyden mixing:
  rms(total) = 0.13561E-04    rms(broyden)= 0.13432E-04
  rms(prec ) = 0.26235E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769235
  -Hartree energ DENC   =       -26.55813331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635648
  PAW double counting   =        20.27791736      -20.32290426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14815364
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353858 eV

  energy without entropy =       -6.73353858  energy(sigma->0) =       -6.73353858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0570
    SETDIJ:  cpu time      0.0661: real time      0.0661
     EDDAV:  cpu time      0.0502: real time      0.0502
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1733: real time      0.1733

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2734311E-06  (-0.2519037E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84769235
  -Hartree energ DENC   =       -26.55807076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18634859
  PAW double counting   =        20.27779752      -20.32278401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14820897
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353886 eV

  energy without entropy =       -6.73353886  energy(sigma->0) =       -6.73353886


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3367
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3857     alpha+bet : -0.0552

 val. band max:      -10.0741044864   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1676334942   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9064709922
 Fermi energy:        -9.9975256821

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1676      0.00000
      3       0.2106      0.00000
      4       0.9263      0.00000
      5       0.9341      0.00000
      6       1.3587      0.00000
      7       1.3659      0.00000
      8       1.3969      0.00000
      9       1.8827      0.00000
     10       2.2505      0.00000
     11       2.2796      0.00000
     12       2.6938      0.00000
     13       2.7160      0.00000
     14       2.7219      0.00000
     15       2.8532      0.00000
     16       2.8688      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005   0.006   0.001
 -4.033  -6.864   0.009   0.012   0.003
  0.005   0.009  -0.335   0.008   0.002
  0.006   0.012   0.008  -0.331   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.197  -0.249  -0.054
 -0.406   0.059   0.029   0.036   0.008
 -0.197   0.029   0.014   0.018   0.004
 -0.249   0.036   0.018   0.022   0.005
 -0.054   0.008   0.004   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1411: real time      0.1411
    FORLOC:  cpu time      0.0101: real time      0.0102
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0166: real time      0.0166
    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      -2.22326     4.04258     8.02837     1.84858     8.48898     2.32962
  Hartree     8.12114     8.95357     9.48310     0.24094     1.10635     0.30362
  E(xc)      -5.84058    -5.76248    -5.71278     0.02318     0.10645     0.02921
  Local     -15.30998   -20.09942   -23.14606    -1.40438    -6.44896    -1.76981
  n-local    -5.09808    -5.37472    -5.55070    -0.08211    -0.37704    -0.10348
  augment     0.25790     0.24001     0.22863    -0.00531    -0.02439    -0.00669
  Kinetic    20.02367    17.52058    15.92832    -0.74276    -3.41104    -0.93606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05944    -0.47013    -0.73137    -0.12186    -0.55966    -0.15357
  in kB      -0.09524    -0.75324    -1.17178    -0.19524    -0.89667    -0.24605
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.092      -0.709      -1.141      -0.183      -0.933      -0.256

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.328E+01 -.120E+02 -.151E+02   0.378E+01 0.138E+02 0.173E+02   -.744E+00 -.271E+01 -.341E+01   -.102E-04 -.363E-04 -.366E-04
   0.328E+01 0.120E+02 0.151E+02   -.378E+01 -.138E+02 -.173E+02   0.744E+00 0.271E+01 0.341E+01   0.104E-05 0.433E-05 0.186E-04
 -----------------------------------------------------------------------------------------------
   0.116E-04 0.383E-04 0.303E-04   0.000E+00 0.000E+00 0.000E+00   0.172E-05 0.523E-05 0.123E-05   -.919E-05 -.319E-04 -.181E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06726      5.24509      5.30888        -0.248095     -0.903612     -1.138892
      4.93274      4.75491      4.69112         0.248099      0.903624      1.138905
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000012      0.000013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353886 eV

  energy  without entropy=       -6.73353886  energy(sigma->0) =       -6.73353886
 d Force = 0.9014139E-06[-0.215E-03, 0.217E-03]  d Energy = 0.1863150E-05-0.962E-06
 d Force = 0.4500237E-05[ 0.329E-02,-0.328E-02]  d Ewald  = 0.4500649E-05-0.412E-09
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733539  see above
  kinetic energy EKIN   =         0.024252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.43 K)
  nose potential ES     =         0.000067
  nose kinetic   EPS    =         0.000003
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-0.997
    WAVPRE:  cpu time      0.0762: real time      0.0762
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3487: real time      1.3501


--------------------------------------- Ionic step      196  -------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0761
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1092: real time      0.1092
    MIXING:  cpu time      0.1239: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time      0.4181: real time      0.4182

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5747134E-06  (-0.1122312E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Broyden mixing:
  rms(total) = 0.24924E-04    rms(broyden)= 0.24837E-04
  rms(prec ) = 0.44634E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768842
  -Hartree energ DENC   =       -26.55796816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631812
  PAW double counting   =        20.27861373      -20.32359791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14827979
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353916 eV

  energy without entropy =       -6.73353916  energy(sigma->0) =       -6.73353916


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0574
    SETDIJ:  cpu time      0.0658: real time      0.0658
     EDDAV:  cpu time      0.0503: real time      0.0503
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1735: real time      0.1736

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2599447E-06  (-0.2783768E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768842
  -Hartree energ DENC   =       -26.55802714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632980
  PAW double counting   =        20.27881041      -20.32379537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14823198
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353942 eV

  energy without entropy =       -6.73353942  energy(sigma->0) =       -6.73353942


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3368
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3843     alpha+bet : -0.0552

 val. band max:      -10.0741159886   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1671633940   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9069525946
 Fermi energy:        -9.9975398205

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0741      2.00000
      2      -0.1672      0.00000
      3       0.2098      0.00000
      4       0.9284      0.00000
      5       0.9338      0.00000
      6       1.3576      0.00000
      7       1.3647      0.00000
      8       1.3992      0.00000
      9       1.8818      0.00000
     10       2.2612      0.00000
     11       2.2829      0.00000
     12       2.6955      0.00000
     13       2.7154      0.00000
     14       2.7259      0.00000
     15       2.8536      0.00000
     16       2.8683      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005   0.006   0.001
 -4.033  -6.864   0.009   0.011   0.003
  0.005   0.009  -0.335   0.008   0.002
  0.006   0.011   0.008  -0.332   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.202  -0.245  -0.055
 -0.406   0.059   0.029   0.036   0.008
 -0.202   0.029   0.015   0.018   0.004
 -0.245   0.036   0.018   0.022   0.005
 -0.055   0.008   0.004   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1382: real time      0.1382
    FORLOC:  cpu time      0.0097: real time      0.0097
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1137: real time      0.1138
    FORHAR:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.1241: real time      0.1241
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.19957     4.35859     7.68867     1.93459     8.54650     2.34517
  Hartree     8.12429     8.99556     9.43797     0.25215     1.11385     0.30565
  E(xc)      -5.84026    -5.75851    -5.71700     0.02426     0.10717     0.02941
  Local     -15.32809   -20.34098   -22.88640    -1.46972    -6.49268    -1.78163
  n-local    -5.09913    -5.38868    -5.53571    -0.08593    -0.37960    -0.10417
  augment     0.25782     0.23911     0.22958    -0.00556    -0.02456    -0.00673
  Kinetic    20.01424    17.39436    16.06406    -0.77733    -3.43417    -0.94231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06095    -0.49080    -0.70908    -0.12754    -0.56347    -0.15460
  in kB      -0.09766    -0.78635    -1.13607    -0.20435    -0.90277    -0.24769
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.094      -0.744      -1.104      -0.193      -0.940      -0.258

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.336E+01 -.122E+02 -.148E+02   0.386E+01 0.141E+02 0.171E+02   -.761E+00 -.277E+01 -.336E+01   0.123E-04 0.444E-04 0.417E-04
   0.336E+01 0.122E+02 0.148E+02   -.386E+01 -.141E+02 -.171E+02   0.761E+00 0.277E+01 0.336E+01   0.824E-05 0.294E-04 0.274E-04
 -----------------------------------------------------------------------------------------------
   -.254E-04 -.910E-04 -.980E-04   0.000E+00 0.000E+00 0.000E+00   -.288E-05 -.988E-05 -.832E-05   0.205E-04 0.739E-04 0.691E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.06880      5.25074      5.30396        -0.253799     -0.924504     -1.120810
      4.93120      4.74926      4.69604         0.253791      0.924477      1.120773
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000027     -0.000037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353942 eV

  energy  without entropy=       -6.73353942  energy(sigma->0) =       -6.73353942
 d Force = 0.6085876E-06[-0.215E-03, 0.216E-03]  d Energy = 0.5612270E-06 0.474E-07
 d Force = 0.3923621E-05[ 0.328E-02,-0.328E-02]  d Ewald  = 0.3923923E-05-0.302E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1571


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733539  see above
  kinetic energy EKIN   =         0.024221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.07 K)
  nose potential ES     =         0.000100
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-0.998
    WAVPRE:  cpu time      0.0776: real time      0.0776
    FEWALD:  cpu time      0.0014: real time      0.0014
    ORTHCH:  cpu time      0.0098: real time      0.0098
     LOOP+:  cpu time      1.3457: real time      1.3472


--------------------------------------- Ionic step      197  -------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      0.0667: real time      0.0668
     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1231: real time      0.1231
    MIXING:  cpu time      0.1234: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4455: real time      0.4457

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8485966E-06  (-0.1087175E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.27003E-04    rms(broyden)= 0.26937E-04
  rms(prec ) = 0.43736E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768509
  -Hartree energ DENC   =       -26.55829834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18636755
  PAW double counting   =        20.28058290      -20.32557013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14799351
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354001 eV

  energy without entropy =       -6.73354001  energy(sigma->0) =       -6.73354001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0558
    SETDIJ:  cpu time      0.0670: real time      0.0670
     EDDAV:  cpu time      0.0440: real time      0.0440
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1668: real time      0.1669

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5420016E-07  (-0.8014602E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768509
  -Hartree energ DENC   =       -26.55819027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18635470
  PAW double counting   =        20.28039893      -20.32538547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14808948
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73354006 eV

  energy without entropy =       -6.73354006  energy(sigma->0) =       -6.73354006


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3367       2 -41.3366
 
 
 
 E-fermi :  -9.9975     XC(G=0):  -0.3806     alpha+bet : -0.0552

 val. band max:      -10.0740447416   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1640655729   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9099791687
 Fermi energy:        -9.9974574499

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      2.00000
      2      -0.1641      0.00000
      3       0.2076      0.00000
      4       0.9342      0.00000
      5       0.9394      0.00000
      6       1.3597      0.00000
      7       1.3685      0.00000
      8       1.4009      0.00000
      9       1.8761      0.00000
     10       2.2745      0.00000
     11       2.2859      0.00000
     12       2.6962      0.00000
     13       2.7128      0.00000
     14       2.7420      0.00000
     15       2.8563      0.00000
     16       2.8703      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005   0.006   0.001
 -4.033  -6.864   0.010   0.011   0.003
  0.005   0.010  -0.334   0.008   0.002
  0.006   0.011   0.008  -0.332   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.206  -0.241  -0.057
 -0.406   0.059   0.030   0.035   0.008
 -0.206   0.030   0.015   0.018   0.004
 -0.241   0.035   0.018   0.021   0.005
 -0.057   0.008   0.004   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1561: real time      0.1561
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      0.0194: real time      0.0195
    STRESS:  cpu time      0.1118: real time      0.1118
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1247: real time      0.1247
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.17576     4.67640     7.34705     2.02107     8.59153     2.35729
  Hartree     8.12743     9.03776     9.39256     0.26342     1.11972     0.30723
  E(xc)      -5.83999    -5.75458    -5.72128     0.02534     0.10774     0.02956
  Local     -15.34628   -20.58387   -22.62524    -1.53542    -6.52686    -1.79083
  n-local    -5.10018    -5.40269    -5.52061    -0.08977    -0.38159    -0.10470
  augment     0.25774     0.23818     0.23053    -0.00581    -0.02468    -0.00676
  Kinetic    20.00465    17.26734    16.20046    -0.81208    -3.45226    -0.94718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06264    -0.51173    -0.68678    -0.13324    -0.56641    -0.15539
  in kB      -0.10036    -0.81988    -1.10034    -0.21347    -0.90748    -0.24896
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.097      -0.779      -1.067      -0.202      -0.945      -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
 -----------------------------------------------------------------------------------------------
   -.343E+01 -.125E+02 -.146E+02   0.395E+01 0.144E+02 0.168E+02   -.778E+00 -.283E+01 -.331E+01   -.190E-04 -.667E-04 -.775E-04
   0.343E+01 0.125E+02 0.146E+02   -.395E+01 -.144E+02 -.168E+02   0.778E+00 0.283E+01 0.331E+01   -.386E-05 -.139E-04 -.117E-04
 -----------------------------------------------------------------------------------------------
   0.303E-04 0.107E-03 0.121E-03   0.000E+00 0.000E+00 0.000E+00   0.310E-05 0.990E-05 0.111E-04   -.228E-04 -.807E-04 -.892E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07032      5.25630      5.29894        -0.259385     -0.944955     -1.102186
      4.92968      4.74370      4.70106         0.259396      0.944991      1.102228
 -----------------------------------------------------------------------------------
    total drift:                                0.000011      0.000036      0.000043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73354006 eV

  energy  without entropy=       -6.73354006  energy(sigma->0) =       -6.73354006
 d Force = 0.1440733E-06[-0.216E-03, 0.216E-03]  d Energy = 0.6428521E-06-0.499E-06
 d Force = 0.3332094E-05[ 0.328E-02,-0.327E-02]  d Ewald  = 0.3332289E-05-0.195E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1582: real time      0.1582


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733540  see above
  kinetic energy EKIN   =         0.024215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.01 K)
  nose potential ES     =         0.000106
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0004: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.000
    WAVPRE:  cpu time      0.0831: real time      0.0831
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0089: real time      0.0089
     LOOP+:  cpu time      1.3880: real time      1.3898


--------------------------------------- Ionic step      198  -------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0775
    SETDIJ:  cpu time      0.0663: real time      0.0663
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1159: real time      0.1159
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      0.4244: real time      0.4245

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1007916E-05  (-0.1076445E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Broyden mixing:
  rms(total) = 0.30903E-04    rms(broyden)= 0.30836E-04
  rms(prec ) = 0.40838E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768235
  -Hartree energ DENC   =       -26.55779018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631431
  PAW double counting   =        20.28091787      -20.32590237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14844740
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353900 eV

  energy without entropy =       -6.73353900  energy(sigma->0) =       -6.73353900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0563
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1661: real time      0.1662

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1530592E-06  (-0.6253309E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0394115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768235
  -Hartree energ DENC   =       -26.55783832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632184
  PAW double counting   =        20.28109182      -20.32607689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14840638
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353915 eV

  energy without entropy =       -6.73353915  energy(sigma->0) =       -6.73353915


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3369
 
 
 
 E-fermi :  -9.9976     XC(G=0):  -0.3846     alpha+bet : -0.0552

 val. band max:      -10.0742031910   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1663793154   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.9078238757
 Fermi energy:        -9.9976093943

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      2.00000
      2      -0.1664      0.00000
      3       0.2038      0.00000
      4       0.9343      0.00000
      5       0.9527      0.00000
      6       1.3591      0.00000
      7       1.3701      0.00000
      8       1.3960      0.00000
      9       1.8372      0.00000
     10       2.2777      0.00000
     11       2.2801      0.00000
     12       2.6726      0.00000
     13       2.7053      0.00000
     14       2.7611      0.00000
     15       2.8513      0.00000
     16       2.8712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005   0.005   0.001
 -4.033  -6.864   0.010   0.011   0.003
  0.005   0.010  -0.334   0.008   0.002
  0.005   0.011   0.008  -0.332   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.211  -0.237  -0.058
 -0.406   0.059   0.031   0.034   0.008
 -0.211   0.031   0.016   0.018   0.004
 -0.237   0.034   0.018   0.020   0.005
 -0.058   0.008   0.004   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1359: real time      0.1359
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1140: real time      0.1140
    FORHAR:  cpu time      0.0166: real time      0.0166
    MIXING:  cpu time      0.1234: real time      0.1235
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.15184     4.99568     7.00384     2.10794     8.62401     2.36597
  Hartree     8.13065     9.08022     9.34701     0.27474     1.12397     0.30837
  E(xc)      -5.83965    -5.75056    -5.72552     0.02643     0.10814     0.02967
  Local     -15.36460   -20.82798   -22.36296    -1.60142    -6.55157    -1.79743
  n-local    -5.10126    -5.41681    -5.50547    -0.09363    -0.38304    -0.10509
  augment     0.25767     0.23724     0.23150    -0.00605    -0.02478    -0.00680
  Kinetic    19.99521    17.13990    16.33767    -0.84699    -3.46534    -0.95067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06407    -0.53255    -0.66420    -0.13897    -0.56861    -0.15599
  in kB      -0.10265    -0.85325    -1.06416    -0.22266    -0.91102    -0.24992
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.100      -0.814      -1.029      -0.212      -0.948      -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
 -----------------------------------------------------------------------------------------------
   -.350E+01 -.128E+02 -.143E+02   0.403E+01 0.147E+02 0.165E+02   -.794E+00 -.289E+01 -.325E+01   0.185E-04 0.666E-04 0.751E-04
   0.350E+01 0.128E+02 0.143E+02   -.403E+01 -.147E+02 -.165E+02   0.794E+00 0.289E+01 0.325E+01   0.860E-05 0.298E-04 0.379E-04
 -----------------------------------------------------------------------------------------------
   -.363E-04 -.137E-03 -.150E-03   0.000E+00 0.000E+00 0.000E+00   -.331E-05 -.134E-04 -.125E-04   0.271E-04 0.964E-04 0.113E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07181      5.26176      5.29381        -0.264937     -0.965235     -1.083333
      4.92819      4.73824      4.70619         0.264924      0.965181      1.083283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000054     -0.000050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353915 eV

  energy  without entropy=       -6.73353915  energy(sigma->0) =       -6.73353915
 d Force =-0.5685200E-06[-0.216E-03, 0.215E-03]  d Energy =-0.9090568E-06 0.341E-06
 d Force = 0.2727879E-05[ 0.328E-02,-0.328E-02]  d Ewald  = 0.2737728E-05-0.985E-08
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733539  see above
  kinetic energy EKIN   =         0.024234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.22 K)
  nose potential ES     =         0.000086
  nose kinetic   EPS    =         0.000001
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709218 eV

  maximum distance moved by ions :      0.76E-03

      MLFF:  cpu time      0.0003: real time      0.0009
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.001
    WAVPRE:  cpu time      0.0805: real time      0.0805
    FEWALD:  cpu time      0.0013: real time      0.0013
    ORTHCH:  cpu time      0.0090: real time      0.0090
     LOOP+:  cpu time      1.3421: real time      1.3437


--------------------------------------- Ionic step      199  -------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0762
    SETDIJ:  cpu time      0.0663: real time      0.0664
     EDDAV:  cpu time      0.0429: real time      0.0429
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1157
    MIXING:  cpu time      0.1213: real time      0.1213
    --------------------------------------------
      LOOP:  cpu time      0.4224: real time      0.4226

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4297711E-05  (-0.1052156E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.28874E-04    rms(broyden)= 0.28804E-04
  rms(prec ) = 0.44755E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768024
  -Hartree energ DENC   =       -26.55773112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633514
  PAW double counting   =        20.28238908      -20.32737585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14851863
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353470 eV

  energy without entropy =       -6.73353470  energy(sigma->0) =       -6.73353470


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0585: real time      0.0585
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1817: real time      0.1818

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.6513323E-06  (-0.1135632E-08)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84768024
  -Hartree energ DENC   =       -26.55772609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18633145
  PAW double counting   =        20.28227953      -20.32726597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14852094
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353535 eV

  energy without entropy =       -6.73353535  energy(sigma->0) =       -6.73353535


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3369       2 -41.3368
 
 
 
 E-fermi :  -9.9978     XC(G=0):  -0.4071     alpha+bet : -0.0552

 val. band max:      -10.0742604716   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1828773741   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8913830975
 Fermi energy:        -9.9978264856

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1829      0.00000
      3       0.2030      0.00000
      4       0.9300      0.00000
      5       0.9536      0.00000
      6       1.3296      0.00000
      7       1.3533      0.00000
      8       1.3670      0.00000
      9       1.7991      0.00000
     10       2.2319      0.00000
     11       2.2465      0.00000
     12       2.6588      0.00000
     13       2.6979      0.00000
     14       2.7571      0.00000
     15       2.8306      0.00000
     16       2.8442      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005   0.005   0.001
 -4.033  -6.864   0.010   0.011   0.003
  0.005   0.010  -0.334   0.008   0.002
  0.005   0.011   0.008  -0.333   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.215  -0.232  -0.059
 -0.406   0.059   0.031   0.034   0.009
 -0.215   0.031   0.017   0.018   0.005
 -0.232   0.034   0.018   0.019   0.005
 -0.059   0.009   0.005   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1368: real time      0.1368
    FORLOC:  cpu time      0.0096: real time      0.0096
    FORNL :  cpu time      0.0195: real time      0.0195
    STRESS:  cpu time      0.1133: real time      0.1133
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.12785     5.31616     6.65937     2.19512     8.64391     2.37119
  Hartree     8.13385     9.12281     9.30127     0.28610     1.12656     0.30905
  E(xc)      -5.83936    -5.74657    -5.72982     0.02752     0.10839     0.02973
  Local     -15.38296   -21.07295   -22.09968    -1.66764    -6.56670    -1.80140
  n-local    -5.10232    -5.43096    -5.49026    -0.09750    -0.38392    -0.10532
  augment     0.25760     0.23631     0.23247    -0.00630    -0.02484    -0.00682
  Kinetic    19.98565    17.01190    16.47530    -0.88201    -3.47335    -0.95277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06564    -0.55356    -0.64162    -0.14471    -0.56993    -0.15634
  in kB      -0.10517    -0.88690    -1.02799    -0.23186    -0.91313    -0.25049
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.102      -0.849      -0.991      -0.221      -0.951      -0.261

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.357E+01 -.130E+02 -.141E+02   0.411E+01 0.150E+02 0.162E+02   -.810E+00 -.295E+01 -.319E+01   -.131E-04 -.495E-04 -.509E-04
   0.357E+01 0.130E+02 0.141E+02   -.411E+01 -.150E+02 -.162E+02   0.810E+00 0.295E+01 0.319E+01   -.143E-04 -.525E-04 -.560E-04
 -----------------------------------------------------------------------------------------------
   0.390E-04 0.141E-03 0.147E-03   0.000E+00 0.000E+00 0.000E+00   0.386E-05 0.141E-04 0.135E-04   -.274E-04 -.102E-03 -.107E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07328      5.26714      5.28856        -0.270364     -0.985022     -1.063944
      4.92672      4.73286      4.71144         0.270379      0.985075      1.063997
 -----------------------------------------------------------------------------------
    total drift:                                0.000015      0.000053      0.000054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353535 eV

  energy  without entropy=       -6.73353535  energy(sigma->0) =       -6.73353535
 d Force =-0.1220377E-05[-0.217E-03, 0.215E-03]  d Energy =-0.3799438E-05 0.258E-05
 d Force = 0.2113357E-05[ 0.329E-02,-0.328E-02]  d Ewald  = 0.2113327E-05 0.297E-10
 


--------------------------------------------------------------------------------------------------------


    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  =        -6.733535  see above
  kinetic energy EKIN   =         0.024277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.72 K)
  nose potential ES     =         0.000039
  nose kinetic   EPS    =         0.000004
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709215 eV

  maximum distance moved by ions :      0.77E-03

      MLFF:  cpu time      0.0003: real time      0.0008
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.003
    WAVPRE:  cpu time      0.0772: real time      0.0772
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
     LOOP+:  cpu time      1.3541: real time      1.3556


--------------------------------------- Ionic step      200  -------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0763
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0431: real time      0.0431
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1225: real time      0.1225
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      0.4310: real time      0.4312

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3006296E-05  (-0.1042680E-05)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Broyden mixing:
  rms(total) = 0.30027E-04    rms(broyden)= 0.29957E-04
  rms(prec ) = 0.53582E-04
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767875
  -Hartree energ DENC   =       -26.55751609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18631985
  PAW double counting   =        20.28259673      -20.32758279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14871457
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353170 eV

  energy without entropy =       -6.73353170  energy(sigma->0) =       -6.73353170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0565
    SETDIJ:  cpu time      0.0665: real time      0.0665
     EDDAV:  cpu time      0.0579: real time      0.0579
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1809: real time      0.1810

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.8086824E-06  (-0.1579025E-08)
 number of electron       1.9999999 magnetization 
 augmentation part        0.0394114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         9.84767875
  -Hartree energ DENC   =       -26.55755866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.18632125
  PAW double counting   =        20.28261749      -20.32760356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.14867420
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.73353250 eV

  energy without entropy =       -6.73353250  energy(sigma->0) =       -6.73353250


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.3368       2 -41.3370
 
 
 
 E-fermi :  -9.9979     XC(G=0):  -0.4180     alpha+bet : -0.0552

 val. band max:      -10.0743370996   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1916109010   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.8827261986
 Fermi energy:        -9.9979410252

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0743      2.00000
      2      -0.1916      0.00000
      3       0.2058      0.00000
      4       0.9268      0.00000
      5       0.9375      0.00000
      6       1.3123      0.00000
      7       1.3487      0.00000
      8       1.3612      0.00000
      9       1.8054      0.00000
     10       2.2120      0.00000
     11       2.2173      0.00000
     12       2.6656      0.00000
     13       2.6883      0.00000
     14       2.7274      0.00000
     15       2.8228      0.00000
     16       2.8377      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -2.341  -4.033   0.005   0.005   0.001
 -4.033  -6.864   0.010   0.011   0.003
  0.005   0.010  -0.333   0.008   0.002
  0.005   0.011   0.008  -0.333   0.002
  0.001   0.003   0.002   0.002  -0.340
 total augmentation occupancy for first ion, spin component:            1
  2.788  -0.406  -0.219  -0.228  -0.060
 -0.406   0.059   0.032   0.033   0.009
 -0.219   0.032   0.017   0.018   0.005
 -0.228   0.033   0.018   0.019   0.005
 -0.060   0.009   0.005   0.005   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1398: real time      0.1398
    FORLOC:  cpu time      0.0099: real time      0.0099
    FORNL :  cpu time      0.0196: real time      0.0196
    STRESS:  cpu time      0.1136: real time      0.1136
    FORHAR:  cpu time      0.0163: real time      0.0163
    MIXING:  cpu time      0.1243: real time      0.1243
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00974     0.00974     0.00974
  Ewald      -2.10380     5.63750     6.31397     2.28251     8.65117     2.37293
  Hartree     8.13707     9.16552     9.25540     0.29749     1.12751     0.30928
  E(xc)      -5.83905    -5.74255    -5.73412     0.02862     0.10848     0.02975
  Local     -15.40136   -21.31861   -21.83569    -1.73404    -6.57222    -1.80273
  n-local    -5.10339    -5.44515    -5.47502    -0.10139    -0.38424    -0.10540
  augment     0.25753     0.23537     0.23344    -0.00655    -0.02486    -0.00682
  Kinetic    19.97609    16.88358    16.61332    -0.91713    -3.47626    -0.95347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06717    -0.57459    -0.61895    -0.15048    -0.57041    -0.15646
  in kB      -0.10762    -0.92060    -0.99167    -0.24110    -0.91390    -0.25067
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.03 kB
  total pressure  =     -0.65 kB
  Total+kin.    -0.105      -0.884      -0.954      -0.231      -0.951      -0.261

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.364E+01 -.133E+02 -.138E+02   0.419E+01 0.153E+02 0.159E+02   -.826E+00 -.301E+01 -.313E+01   0.185E-04 0.670E-04 0.732E-04
   0.364E+01 0.133E+02 0.138E+02   -.419E+01 -.153E+02 -.159E+02   0.826E+00 0.301E+01 0.313E+01   0.113E-04 0.435E-04 0.418E-04
 -----------------------------------------------------------------------------------------------
   -.419E-04 -.152E-03 -.157E-03   0.000E+00 0.000E+00 0.000E+00   -.412E-05 -.144E-04 -.153E-04   0.298E-04 0.111E-03 0.115E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.07472      5.27242      5.28321        -0.275726     -1.004570     -1.044296
      4.92528      4.72758      4.71679         0.275710      1.004515      1.044239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000016     -0.000056     -0.000057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.73353250 eV

  energy  without entropy=       -6.73353250  energy(sigma->0) =       -6.73353250
 d Force =-0.1413475E-05[-0.218E-03, 0.215E-03]  d Energy =-0.2848946E-05 0.144E-05
 d Force = 0.1490978E-05[ 0.329E-02,-0.329E-02]  d Ewald  = 0.1490831E-05 0.147E-09
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1584: real time      0.1584


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =            789101               12                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =        -6.733533  see above
  kinetic energy EKIN   =         0.024344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.50 K)
  nose potential ES     =        -0.000034
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =        -6.709214 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:    -0.030 mean value of <T> :   299.785
 mean temperature <T/S>/<1/S>  :   284.898

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.004
    WAVPRE:  cpu time      0.0756: real time      0.0769
    FEWALD:  cpu time      0.0013: real time      0.0014
    ORTHCH:  cpu time      0.0086: real time      0.0086
    POTLOK:  cpu time      0.1579: real time      0.1579
    EDDIAG:  cpu time      0.0143: real time      0.0143
     LOOP+:  cpu time      1.5375: real time      1.5400
    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):      322.702
                            User time (sec):      296.608
                          System time (sec):       26.093
                         Elapsed time (sec):      323.505
  
                   Maximum memory used (kb):     2021220.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     12469726
                          Major page faults:           16
                 Voluntary context switches:        17330
